wwPDB Validation Information

Table of Contents

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Schema Document Properties

Target Namespace http://pdbml.pdb.org/schema/pdbx-validation-v4.xsd
Element and Attribute Namespaces
  • Global element and attribute declarations belong to this schema's target namespace.
  • By default, local element declarations belong to this schema's target namespace.
  • By default, local attribute declarations have no namespace.
Documentation VRPT PDBML Schema translated from wwPDB Validation Information Dictionary v4.370, which is backward compatible with the PDBx/mmCIF Dictionary v5.370: http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic
More information at: http://pdbml.pdb.org/schema/pdbx-validation-v4.xsd.
Application Data VRPT PDBML Schema v4.370

Declared Namespaces

Prefix Namespace
VRPTx http://pdbml.pdb.org/schema/pdbx-validation-v4.xsd
xsd http://www.w3.org/2001/XMLSchema
xml http://www.w3.org/XML/1998/namespace
Schema Component Representation
<xsd:schema targetNamespace="http://pdbml.pdb.org/schema/pdbx-validation-v4.xsd" elementFormDefault="qualified" attributeFormDefault="unqualified">
...
</xsd:schema>
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Global Declarations

Element: datablock

Name datablock
Type VRPTx:datablockType
Nillable no
Abstract no
XML Instance Representation
<VRPTx:datablock
datablockName=" xsd:string [0..1]">
<!--
Key Constraint - diffrnKey_0
Selector - VRPTx:diffrnCategory/VRPTx:diffrn
Field(s) - @id
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_0_0
Selector - VRPTx:diffrn_detectorCategory/VRPTx:diffrn_detector
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_1_0
Selector - VRPTx:diffrn_measurementCategory/VRPTx:diffrn_measurement
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_2_0
Selector - VRPTx:diffrn_orient_matrixCategory/VRPTx:diffrn_orient_matrix
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_3_0
Selector - VRPTx:diffrn_orient_reflnCategory/VRPTx:diffrn_orient_refln
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_4_0
Selector - VRPTx:diffrn_radiationCategory/VRPTx:diffrn_radiation
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_5_0
Selector - VRPTx:diffrn_reflnCategory/VRPTx:diffrn_refln
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_6_0
Selector - VRPTx:diffrn_reflnsCategory/VRPTx:diffrn_reflns
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_7_0
Selector - VRPTx:diffrn_sourceCategory/VRPTx:diffrn_source
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_8_0
Selector - VRPTx:diffrn_standard_reflnCategory/VRPTx:diffrn_standard_refln
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_9_0
Selector - VRPTx:diffrn_standardsCategory/VRPTx:diffrn_standards
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Reference Constraint - diffrnKeyref_0_0_10_0
Selector - VRPTx:pdbx_diffrn_reflns_shellCategory/VRPTx:pdbx_diffrn_reflns_shell
Field(s) - @diffrn_id
Refers to - VRPTx:diffrnKey_0
-->
<!--
Key Constraint - diffrn_attenuatorKey_0
Selector - VRPTx:diffrn_attenuatorCategory/VRPTx:diffrn_attenuator
Field(s) - @code
-->
<!--
Key Constraint - diffrn_detectorKey_0
Selector - VRPTx:diffrn_detectorCategory/VRPTx:diffrn_detector
Field(s) - @diffrn_id
-->
<!--
Key Constraint - diffrn_measurementKey_0
Selector - VRPTx:diffrn_measurementCategory/VRPTx:diffrn_measurement
Field(s) - @diffrn_id
-->
<!--
Key Constraint - diffrn_orient_matrixKey_0
Selector - VRPTx:diffrn_orient_matrixCategory/VRPTx:diffrn_orient_matrix
Field(s) - @diffrn_id
-->
<!--
Key Constraint - diffrn_orient_reflnKey_0
Selector - VRPTx:diffrn_orient_reflnCategory/VRPTx:diffrn_orient_refln
Field(s) - @diffrn_id, @index_h, @index_k, @index_l
-->
<!--
Key Constraint - diffrn_radiationKey_0
Selector - VRPTx:diffrn_radiationCategory/VRPTx:diffrn_radiation
Field(s) - @diffrn_id
-->
<!--
Key Constraint - diffrn_radiation_wavelengthKey_0
Selector - VRPTx:diffrn_radiation_wavelengthCategory/VRPTx:diffrn_radiation_wavelength
Field(s) - @id
-->
<!--
Key Constraint - diffrn_reflnKey_0
Selector - VRPTx:diffrn_reflnCategory/VRPTx:diffrn_refln
Field(s) - @diffrn_id, @id
-->
<!--
Key Constraint - diffrn_reflnsKey_0
Selector - VRPTx:diffrn_reflnsCategory/VRPTx:diffrn_reflns
Field(s) - @diffrn_id
-->
<!--
Key Constraint - diffrn_reflns_classKey_0
Selector - VRPTx:diffrn_reflns_classCategory/VRPTx:diffrn_reflns_class
Field(s) - @code
-->
<!--
Key Constraint - diffrn_scale_groupKey_0
Selector - VRPTx:diffrn_scale_groupCategory/VRPTx:diffrn_scale_group
Field(s) - @code
-->
<!--
Key Constraint - diffrn_sourceKey_0
Selector - VRPTx:diffrn_sourceCategory/VRPTx:diffrn_source
Field(s) - @diffrn_id
-->
<!--
Key Constraint - diffrn_standard_reflnKey_0
Selector - VRPTx:diffrn_standard_reflnCategory/VRPTx:diffrn_standard_refln
Field(s) - @code, @diffrn_id
-->
<!--
Key Constraint - diffrn_standardsKey_0
Selector - VRPTx:diffrn_standardsCategory/VRPTx:diffrn_standards
Field(s) - @diffrn_id
-->
<!--
Key Constraint - em_2d_crystal_entityKey_0
Selector - VRPTx:em_2d_crystal_entityCategory/VRPTx:em_2d_crystal_entity
Field(s) - @id, @image_processing_id
-->
<!--
Key Constraint - em_3d_crystal_entityKey_0
Selector - VRPTx:em_3d_crystal_entityCategory/VRPTx:em_3d_crystal_entity
Field(s) - @id, @image_processing_id
-->
<!--
Key Constraint - em_3d_fittingKey_0
Selector - VRPTx:em_3d_fittingCategory/VRPTx:em_3d_fitting
Field(s) - @entry_id, @id
-->
<!--
Key Constraint - em_3d_fitting_listKey_0
Selector - VRPTx:em_3d_fitting_listCategory/VRPTx:em_3d_fitting_list
Field(s) - @_3d_fitting_id, @id
-->
<!--
Key Constraint - em_3d_reconstructionKey_0
Selector - VRPTx:em_3d_reconstructionCategory/VRPTx:em_3d_reconstruction
Field(s) - @id, @image_processing_id
-->
<!--
Key Constraint - em_adminKey_0
Selector - VRPTx:em_adminCategory/VRPTx:em_admin
Field(s) - @entry_id
-->
<!--
Key Constraint - em_bufferKey_0
Selector - VRPTx:em_bufferCategory/VRPTx:em_buffer
Field(s) - @id, @specimen_id
-->
<!--
Key Constraint - em_buffer_componentKey_0
Selector - VRPTx:em_buffer_componentCategory/VRPTx:em_buffer_component
Field(s) - @buffer_id, @id
-->
<!--
Key Constraint - em_crystal_formationKey_0
Selector - VRPTx:em_crystal_formationCategory/VRPTx:em_crystal_formation
Field(s) - @id
-->
<!--
Key Constraint - em_ctf_correctionKey_0
Selector - VRPTx:em_ctf_correctionCategory/VRPTx:em_ctf_correction
Field(s) - @id
-->
<!--
Key Constraint - em_diffractionKey_0
Selector - VRPTx:em_diffractionCategory/VRPTx:em_diffraction
Field(s) - @id
-->
<!--
Key Constraint - em_diffraction_shellKey_0
Selector - VRPTx:em_diffraction_shellCategory/VRPTx:em_diffraction_shell
Field(s) - @id
-->
<!--
Key Constraint - em_diffraction_statsKey_0
Selector - VRPTx:em_diffraction_statsCategory/VRPTx:em_diffraction_stats
Field(s) - @id
-->
<!--
Key Constraint - em_embeddingKey_0
Selector - VRPTx:em_embeddingCategory/VRPTx:em_embedding
Field(s) - @id
-->
<!--
Key Constraint - em_entity_assemblyKey_0
Selector - VRPTx:em_entity_assemblyCategory/VRPTx:em_entity_assembly
Field(s) - @id
-->
<!--
Key Reference Constraint - em_entity_assemblyKeyref_0_0_0_0
Selector - VRPTx:em_entity_assembly_molwtCategory/VRPTx:em_entity_assembly_molwt
Field(s) - @entity_assembly_id
Refers to - VRPTx:em_entity_assemblyKey_0
-->
<!--
Key Reference Constraint - em_entity_assemblyKeyref_0_0_1_0
Selector - VRPTx:em_entity_assembly_naturalsourceCategory/VRPTx:em_entity_assembly_naturalsource
Field(s) - @entity_assembly_id
Refers to - VRPTx:em_entity_assemblyKey_0
-->
<!--
Key Reference Constraint - em_entity_assemblyKeyref_0_0_2_0
Selector - VRPTx:em_entity_assembly_recombinantCategory/VRPTx:em_entity_assembly_recombinant
Field(s) - @entity_assembly_id
Refers to - VRPTx:em_entity_assemblyKey_0
-->
<!--
Key Reference Constraint - em_entity_assemblyKeyref_0_0_3_0
Selector - VRPTx:em_entity_assembly_syntheticCategory/VRPTx:em_entity_assembly_synthetic
Field(s) - @entity_assembly_id
Refers to - VRPTx:em_entity_assemblyKey_0
-->
<!--
Key Reference Constraint - em_entity_assemblyKeyref_0_0_4_0
Selector - VRPTx:em_virus_entityCategory/VRPTx:em_virus_entity
Field(s) - @entity_assembly_id
Refers to - VRPTx:em_entity_assemblyKey_0
-->
<!--
Key Reference Constraint - em_entity_assemblyKeyref_0_0_5_0
Selector - VRPTx:em_virus_natural_hostCategory/VRPTx:em_virus_natural_host
Field(s) - @entity_assembly_id
Refers to - VRPTx:em_entity_assemblyKey_0
-->
<!--
Key Reference Constraint - em_entity_assemblyKeyref_0_0_6_0
Selector - VRPTx:em_virus_shellCategory/VRPTx:em_virus_shell
Field(s) - @entity_assembly_id
Refers to - VRPTx:em_entity_assemblyKey_0
-->
<!--
Key Reference Constraint - em_entity_assemblyKeyref_0_0_7_0
Selector - VRPTx:em_virus_syntheticCategory/VRPTx:em_virus_synthetic
Field(s) - @entity_assembly_id
Refers to - VRPTx:em_entity_assemblyKey_0
-->
<!--
Key Constraint - em_entity_assembly_molwtKey_0
Selector - VRPTx:em_entity_assembly_molwtCategory/VRPTx:em_entity_assembly_molwt
Field(s) - @entity_assembly_id, @id
-->
<!--
Key Constraint - em_entity_assembly_naturalsourceKey_0
Selector - VRPTx:em_entity_assembly_naturalsourceCategory/VRPTx:em_entity_assembly_naturalsource
Field(s) - @entity_assembly_id, @id
-->
<!--
Key Constraint - em_entity_assembly_recombinantKey_0
Selector - VRPTx:em_entity_assembly_recombinantCategory/VRPTx:em_entity_assembly_recombinant
Field(s) - @entity_assembly_id, @id
-->
<!--
Key Constraint - em_entity_assembly_syntheticKey_0
Selector - VRPTx:em_entity_assembly_syntheticCategory/VRPTx:em_entity_assembly_synthetic
Field(s) - @entity_assembly_id, @id
-->
<!--
Key Constraint - em_experimentKey_0
Selector - VRPTx:em_experimentCategory/VRPTx:em_experiment
Field(s) - @entry_id
-->
<!--
Key Constraint - em_helical_entityKey_0
Selector - VRPTx:em_helical_entityCategory/VRPTx:em_helical_entity
Field(s) - @id, @image_processing_id
-->
<!--
Key Constraint - em_image_processingKey_0
Selector - VRPTx:em_image_processingCategory/VRPTx:em_image_processing
Field(s) - @id, @image_recording_id
-->
<!--
Key Constraint - em_image_recordingKey_0
Selector - VRPTx:em_image_recordingCategory/VRPTx:em_image_recording
Field(s) - @id, @imaging_id
-->
<!--
Key Constraint - em_image_scansKey_0
Selector - VRPTx:em_image_scansCategory/VRPTx:em_image_scans
Field(s) - @id, @image_recording_id
-->
<!--
Key Constraint - em_imagingKey_0
Selector - VRPTx:em_imagingCategory/VRPTx:em_imaging
Field(s) - @entry_id, @id
-->
<!--
Key Constraint - em_imaging_opticsKey_0
Selector - VRPTx:em_imaging_opticsCategory/VRPTx:em_imaging_optics
Field(s) - @id, @imaging_id
-->
<!--
Key Constraint - em_particle_selectionKey_0
Selector - VRPTx:em_particle_selectionCategory/VRPTx:em_particle_selection
Field(s) - @id, @image_processing_id
-->
<!--
Key Constraint - em_single_particle_entityKey_0
Selector - VRPTx:em_single_particle_entityCategory/VRPTx:em_single_particle_entity
Field(s) - @id, @image_processing_id
-->
<!--
Key Constraint - em_softwareKey_0
Selector - VRPTx:em_softwareCategory/VRPTx:em_software
Field(s) - @id
-->
<!--
Key Constraint - em_specimenKey_0
Selector - VRPTx:em_specimenCategory/VRPTx:em_specimen
Field(s) - @experiment_id, @id
-->
<!--
Key Constraint - em_stainingKey_0
Selector - VRPTx:em_stainingCategory/VRPTx:em_staining
Field(s) - @id
-->
<!--
Key Constraint - em_virus_entityKey_0
Selector - VRPTx:em_virus_entityCategory/VRPTx:em_virus_entity
Field(s) - @entity_assembly_id, @id
-->
<!--
Key Constraint - em_virus_natural_hostKey_0
Selector - VRPTx:em_virus_natural_hostCategory/VRPTx:em_virus_natural_host
Field(s) - @entity_assembly_id, @id
-->
<!--
Key Constraint - em_virus_shellKey_0
Selector - VRPTx:em_virus_shellCategory/VRPTx:em_virus_shell
Field(s) - @entity_assembly_id, @id
-->
<!--
Key Constraint - em_virus_syntheticKey_0
Selector - VRPTx:em_virus_syntheticCategory/VRPTx:em_virus_synthetic
Field(s) - @entity_assembly_id, @id
-->
<!--
Key Constraint - em_vitrificationKey_0
Selector - VRPTx:em_vitrificationCategory/VRPTx:em_vitrification
Field(s) - @id, @specimen_id
-->
<!--
Key Constraint - em_volume_selectionKey_0
Selector - VRPTx:em_volume_selectionCategory/VRPTx:em_volume_selection
Field(s) - @id, @image_processing_id
-->
<!--
Key Constraint - entityKey_0
Selector - VRPTx:entityCategory/VRPTx:entity
Field(s) - @id
-->
<!--
Key Reference Constraint - entityKeyref_0_0_0_0
Selector - VRPTx:entity_name_comCategory/VRPTx:entity_name_com
Field(s) - @entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_1_0
Selector - VRPTx:entity_name_sysCategory/VRPTx:entity_name_sys
Field(s) - @entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_2_0
Selector - VRPTx:entity_polyCategory/VRPTx:entity_poly
Field(s) - @entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_3_0
Selector - VRPTx:pdbx_branch_schemeCategory/VRPTx:pdbx_branch_scheme
Field(s) - @entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_4_0
Selector - VRPTx:pdbx_entity_assemblyCategory/VRPTx:pdbx_entity_assembly
Field(s) - @entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_5_0
Selector - VRPTx:pdbx_entity_branchCategory/VRPTx:pdbx_entity_branch
Field(s) - @entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_6_0
Selector - VRPTx:pdbx_entity_branch_descriptorCategory/VRPTx:pdbx_entity_branch_descriptor
Field(s) - VRPTx:entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_7_0
Selector - VRPTx:pdbx_entity_branch_listCategory/VRPTx:pdbx_entity_branch_list
Field(s) - @entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_8_0
Selector - VRPTx:pdbx_entity_descriptorCategory/VRPTx:pdbx_entity_descriptor
Field(s) - VRPTx:entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_9_0
Selector - VRPTx:pdbx_entity_nonpolyCategory/VRPTx:pdbx_entity_nonpoly
Field(s) - @entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_10_0
Selector - VRPTx:struct_asymCategory/VRPTx:struct_asym
Field(s) - VRPTx:entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Reference Constraint - entityKeyref_0_0_11_0
Selector - VRPTx:struct_refCategory/VRPTx:struct_ref
Field(s) - VRPTx:entity_id
Refers to - VRPTx:entityKey_0
-->
<!--
Key Constraint - entity_name_comKey_0
Selector - VRPTx:entity_name_comCategory/VRPTx:entity_name_com
Field(s) - @entity_id
-->
<!--
Key Constraint - entity_name_sysKey_0
Selector - VRPTx:entity_name_sysCategory/VRPTx:entity_name_sys
Field(s) - @entity_id
-->
<!--
Key Constraint - entity_polyKey_0
Selector - VRPTx:entity_polyCategory/VRPTx:entity_poly
Field(s) - @entity_id
-->
<!--
Key Reference Constraint - entity_polyKeyref_0_0_0_0
Selector - VRPTx:entity_poly_seqCategory/VRPTx:entity_poly_seq
Field(s) - @entity_id
Refers to - VRPTx:entity_polyKey_0
-->
<!--
Key Constraint - entity_poly_seqKey_0
Selector - VRPTx:entity_poly_seqCategory/VRPTx:entity_poly_seq
Field(s) - @entity_id, @mon_id, @num
-->
<!--
Key Reference Constraint - entity_poly_seqKeyref_0_0_0_0
Selector - VRPTx:pdbx_entity_poly_comp_link_listCategory/VRPTx:pdbx_entity_poly_comp_link_list
Field(s) - VRPTx:entity_id, VRPTx:comp_id_1, VRPTx:entity_comp_num_1
Refers to - VRPTx:entity_poly_seqKey_0
-->
<!--
Key Reference Constraint - entity_poly_seqKeyref_0_0_1_0
Selector - VRPTx:pdbx_poly_seq_schemeCategory/VRPTx:pdbx_poly_seq_scheme
Field(s) - @entity_id, @mon_id, @seq_id
Refers to - VRPTx:entity_poly_seqKey_0
-->
<!--
Key Constraint - entryKey_0
Selector - VRPTx:entryCategory/VRPTx:entry
Field(s) - @id
-->
<!--
Key Reference Constraint - entryKeyref_0_0_0_0
Selector - VRPTx:em_3d_fittingCategory/VRPTx:em_3d_fitting
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_1_0
Selector - VRPTx:em_3d_reconstructionCategory/VRPTx:em_3d_reconstruction
Field(s) - VRPTx:entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_2_0
Selector - VRPTx:em_experimentCategory/VRPTx:em_experiment
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_3_0
Selector - VRPTx:em_image_scansCategory/VRPTx:em_image_scans
Field(s) - VRPTx:entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_4_0
Selector - VRPTx:em_imagingCategory/VRPTx:em_imaging
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_5_0
Selector - VRPTx:em_vitrificationCategory/VRPTx:em_vitrification
Field(s) - VRPTx:entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_6_0
Selector - VRPTx:entry_linkCategory/VRPTx:entry_link
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_7_0
Selector - VRPTx:exptlCategory/VRPTx:exptl
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_8_0
Selector - VRPTx:ndb_struct_conf_naCategory/VRPTx:ndb_struct_conf_na
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_9_0
Selector - VRPTx:pdbx_database_statusCategory/VRPTx:pdbx_database_status
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_10_0
Selector - VRPTx:pdbx_dcc_densityCategory/VRPTx:pdbx_dcc_density
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_11_0
Selector - VRPTx:pdbx_dcc_geometryCategory/VRPTx:pdbx_dcc_geometry
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_12_0
Selector - VRPTx:pdbx_dcc_map_overallCategory/VRPTx:pdbx_dcc_map_overall
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_13_0
Selector - VRPTx:pdbx_dcc_mapmanCategory/VRPTx:pdbx_dcc_mapman
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_14_0
Selector - VRPTx:pdbx_dcc_rscc_mapman_overallCategory/VRPTx:pdbx_dcc_rscc_mapman_overall
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_15_0
Selector - VRPTx:pdbx_em_validate_map_model_overallCategory/VRPTx:pdbx_em_validate_map_model_overall
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_16_0
Selector - VRPTx:pdbx_entry_detailsCategory/VRPTx:pdbx_entry_details
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_17_0
Selector - VRPTx:pdbx_helical_symmetryCategory/VRPTx:pdbx_helical_symmetry
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_18_0
Selector - VRPTx:pdbx_nmr_constraintsCategory/VRPTx:pdbx_nmr_constraints
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_19_0
Selector - VRPTx:pdbx_nmr_detailsCategory/VRPTx:pdbx_nmr_details
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_20_0
Selector - VRPTx:pdbx_nmr_ensembleCategory/VRPTx:pdbx_nmr_ensemble
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_21_0
Selector - VRPTx:pdbx_nmr_ensemble_rmsCategory/VRPTx:pdbx_nmr_ensemble_rms
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_22_0
Selector - VRPTx:pdbx_nmr_force_constantsCategory/VRPTx:pdbx_nmr_force_constants
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_23_0
Selector - VRPTx:pdbx_nmr_refineCategory/VRPTx:pdbx_nmr_refine
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_24_0
Selector - VRPTx:pdbx_nmr_representativeCategory/VRPTx:pdbx_nmr_representative
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_25_0
Selector - VRPTx:pdbx_nmr_restraint_summaryCategory/VRPTx:pdbx_nmr_restraint_summary
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_26_0
Selector - VRPTx:pdbx_percentile_listCategory/VRPTx:pdbx_percentile_list
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_27_0
Selector - VRPTx:pdbx_percentile_viewCategory/VRPTx:pdbx_percentile_view
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_28_0
Selector - VRPTx:pdbx_point_symmetryCategory/VRPTx:pdbx_point_symmetry
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_29_0
Selector - VRPTx:pdbx_refineCategory/VRPTx:pdbx_refine
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_30_0
Selector - VRPTx:pdbx_soln_scatterCategory/VRPTx:pdbx_soln_scatter
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_31_0
Selector - VRPTx:pdbx_struct_nmr_ens_clustCategory/VRPTx:pdbx_struct_nmr_ens_clust
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_32_0
Selector - VRPTx:phasing_MADCategory/VRPTx:phasing_MAD
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_33_0
Selector - VRPTx:phasing_MIRCategory/VRPTx:phasing_MIR
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_34_0
Selector - VRPTx:phasing_averagingCategory/VRPTx:phasing_averaging
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_35_0
Selector - VRPTx:phasing_isomorphousCategory/VRPTx:phasing_isomorphous
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_36_0
Selector - VRPTx:refineCategory/VRPTx:refine
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_37_0
Selector - VRPTx:refine_analyzeCategory/VRPTx:refine_analyze
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_38_0
Selector - VRPTx:reflnsCategory/VRPTx:reflns
Field(s) - VRPTx:entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_39_0
Selector - VRPTx:structCategory/VRPTx:struct
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_40_0
Selector - VRPTx:struct_mon_detailsCategory/VRPTx:struct_mon_details
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Reference Constraint - entryKeyref_0_0_41_0
Selector - VRPTx:symmetryCategory/VRPTx:symmetry
Field(s) - @entry_id
Refers to - VRPTx:entryKey_0
-->
<!--
Key Constraint - entry_linkKey_0
Selector - VRPTx:entry_linkCategory/VRPTx:entry_link
Field(s) - @entry_id, @id
-->
<!--
Key Constraint - exptlKey_0
Selector - VRPTx:exptlCategory/VRPTx:exptl
Field(s) - @entry_id, @method
-->
<!--
Key Constraint - ndb_struct_conf_naKey_0
Selector - VRPTx:ndb_struct_conf_naCategory/VRPTx:ndb_struct_conf_na
Field(s) - @entry_id, @feature
-->
<!--
Key Constraint - ndb_struct_na_base_pairKey_0
Selector - VRPTx:ndb_struct_na_base_pairCategory/VRPTx:ndb_struct_na_base_pair
Field(s) - @i_label_asym_id, @i_label_comp_id, @i_label_seq_id, @i_symmetry, @j_label_asym_id, @j_label_comp_id, @j_label_seq_id, @j_symmetry, @model_number
-->
<!--
Key Constraint - ndb_struct_na_base_pair_stepKey_0
Selector - VRPTx:ndb_struct_na_base_pair_stepCategory/VRPTx:ndb_struct_na_base_pair_step
Field(s) - @i_label_asym_id_1, @i_label_asym_id_2, @i_label_comp_id_1, @i_label_comp_id_2, @i_label_seq_id_1, @i_label_seq_id_2, @i_symmetry_1, @i_symmetry_2, @j_label_asym_id_1, @j_label_asym_id_2, @j_label_comp_id_1, @j_label_comp_id_2, @j_label_seq_id_1, @j_label_seq_id_2, @j_symmetry_1, @j_symmetry_2, @model_number
-->
<!--
Key Constraint - pdbx_audit_authorKey_0
Selector - VRPTx:pdbx_audit_authorCategory/VRPTx:pdbx_audit_author
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_audit_revision_categoryKey_0
Selector - VRPTx:pdbx_audit_revision_categoryCategory/VRPTx:pdbx_audit_revision_category
Field(s) - @data_content_type, @ordinal, @revision_ordinal
-->
<!--
Key Constraint - pdbx_audit_revision_detailsKey_0
Selector - VRPTx:pdbx_audit_revision_detailsCategory/VRPTx:pdbx_audit_revision_details
Field(s) - @data_content_type, @ordinal, @revision_ordinal
-->
<!--
Key Constraint - pdbx_audit_revision_groupKey_0
Selector - VRPTx:pdbx_audit_revision_groupCategory/VRPTx:pdbx_audit_revision_group
Field(s) - @data_content_type, @ordinal, @revision_ordinal
-->
<!--
Key Constraint - pdbx_audit_revision_historyKey_0
Selector - VRPTx:pdbx_audit_revision_historyCategory/VRPTx:pdbx_audit_revision_history
Field(s) - @data_content_type, @ordinal
-->
<!--
Key Reference Constraint - pdbx_audit_revision_historyKeyref_0_0_0_0
Selector - VRPTx:pdbx_audit_revision_categoryCategory/VRPTx:pdbx_audit_revision_category
Field(s) - @data_content_type, @revision_ordinal
Refers to - VRPTx:pdbx_audit_revision_historyKey_0
-->
<!--
Key Reference Constraint - pdbx_audit_revision_historyKeyref_0_0_1_0
Selector - VRPTx:pdbx_audit_revision_detailsCategory/VRPTx:pdbx_audit_revision_details
Field(s) - @data_content_type, @revision_ordinal
Refers to - VRPTx:pdbx_audit_revision_historyKey_0
-->
<!--
Key Reference Constraint - pdbx_audit_revision_historyKeyref_0_0_2_0
Selector - VRPTx:pdbx_audit_revision_groupCategory/VRPTx:pdbx_audit_revision_group
Field(s) - @data_content_type, @revision_ordinal
Refers to - VRPTx:pdbx_audit_revision_historyKey_0
-->
<!--
Key Reference Constraint - pdbx_audit_revision_historyKeyref_0_0_3_0
Selector - VRPTx:pdbx_audit_revision_itemCategory/VRPTx:pdbx_audit_revision_item
Field(s) - @data_content_type, @revision_ordinal
Refers to - VRPTx:pdbx_audit_revision_historyKey_0
-->
<!--
Key Constraint - pdbx_audit_revision_itemKey_0
Selector - VRPTx:pdbx_audit_revision_itemCategory/VRPTx:pdbx_audit_revision_item
Field(s) - @data_content_type, @ordinal, @revision_ordinal
-->
<!--
Key Constraint - pdbx_bond_distance_limitsKey_0
Selector - VRPTx:pdbx_bond_distance_limitsCategory/VRPTx:pdbx_bond_distance_limits
Field(s) - @atom_type_1, @atom_type_2
-->
<!--
Key Constraint - pdbx_branch_schemeKey_0
Selector - VRPTx:pdbx_branch_schemeCategory/VRPTx:pdbx_branch_scheme
Field(s) - @asym_id, @entity_id, @mon_id, @num
-->
<!--
Key Constraint - pdbx_coordinate_modelKey_0
Selector - VRPTx:pdbx_coordinate_modelCategory/VRPTx:pdbx_coordinate_model
Field(s) - @asym_id
-->
<!--
Key Constraint - pdbx_database_relatedKey_0
Selector - VRPTx:pdbx_database_relatedCategory/VRPTx:pdbx_database_related
Field(s) - @content_type, @db_id, @db_name
-->
<!--
Key Constraint - pdbx_database_statusKey_0
Selector - VRPTx:pdbx_database_statusCategory/VRPTx:pdbx_database_status
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_dcc_densityKey_0
Selector - VRPTx:pdbx_dcc_densityCategory/VRPTx:pdbx_dcc_density
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_dcc_density_corrKey_0
Selector - VRPTx:pdbx_dcc_density_corrCategory/VRPTx:pdbx_dcc_density_corr
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_dcc_entity_geometryKey_0
Selector - VRPTx:pdbx_dcc_entity_geometryCategory/VRPTx:pdbx_dcc_entity_geometry
Field(s) - @PDB_model_num, @label_asym_id
-->
<!--
Key Constraint - pdbx_dcc_geometryKey_0
Selector - VRPTx:pdbx_dcc_geometryCategory/VRPTx:pdbx_dcc_geometry
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_dcc_mapKey_0
Selector - VRPTx:pdbx_dcc_mapCategory/VRPTx:pdbx_dcc_map
Field(s) - @id
-->
<!--
Key Constraint - pdbx_dcc_map_overallKey_0
Selector - VRPTx:pdbx_dcc_map_overallCategory/VRPTx:pdbx_dcc_map_overall
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_dcc_mapmanKey_0
Selector - VRPTx:pdbx_dcc_mapmanCategory/VRPTx:pdbx_dcc_mapman
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_dcc_mon_geometryKey_0
Selector - VRPTx:pdbx_dcc_mon_geometryCategory/VRPTx:pdbx_dcc_mon_geometry
Field(s) - @id
-->
<!--
Key Constraint - pdbx_dcc_rscc_mapmanKey_0
Selector - VRPTx:pdbx_dcc_rscc_mapmanCategory/VRPTx:pdbx_dcc_rscc_mapman
Field(s) - @id
-->
<!--
Key Constraint - pdbx_dcc_rscc_mapman_overallKey_0
Selector - VRPTx:pdbx_dcc_rscc_mapman_overallCategory/VRPTx:pdbx_dcc_rscc_mapman_overall
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_diffrn_reflns_shellKey_0
Selector - VRPTx:pdbx_diffrn_reflns_shellCategory/VRPTx:pdbx_diffrn_reflns_shell
Field(s) - @d_res_high, @d_res_low, @diffrn_id
-->
<!--
Key Constraint - pdbx_distant_solvent_atomsKey_0
Selector - VRPTx:pdbx_distant_solvent_atomsCategory/VRPTx:pdbx_distant_solvent_atoms
Field(s) - @id
-->
<!--
Key Constraint - pdbx_domainKey_0
Selector - VRPTx:pdbx_domainCategory/VRPTx:pdbx_domain
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_domainKeyref_0_0_0_0
Selector - VRPTx:pdbx_domain_rangeCategory/VRPTx:pdbx_domain_range
Field(s) - @domain_id
Refers to - VRPTx:pdbx_domainKey_0
-->
<!--
Key Constraint - pdbx_domain_rangeKey_0
Selector - VRPTx:pdbx_domain_rangeCategory/VRPTx:pdbx_domain_range
Field(s) - @beg_label_alt_id, @beg_label_asym_id, @beg_label_comp_id, @beg_label_seq_id, @domain_id, @end_label_alt_id, @end_label_asym_id, @end_label_comp_id, @end_label_seq_id
-->
<!--
Key Constraint - pdbx_em_atom_inclusionKey_0
Selector - VRPTx:pdbx_em_atom_inclusionCategory/VRPTx:pdbx_em_atom_inclusion
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_em_atom_inclusionKeyref_0_0_0_0
Selector - VRPTx:pdbx_em_atom_inclusion_markerCategory/VRPTx:pdbx_em_atom_inclusion_marker
Field(s) - @plot_id
Refers to - VRPTx:pdbx_em_atom_inclusionKey_0
-->
<!--
Key Constraint - pdbx_em_atom_inclusion_markerKey_0
Selector - VRPTx:pdbx_em_atom_inclusion_markerCategory/VRPTx:pdbx_em_atom_inclusion_marker
Field(s) - @ordinal, @plot_id
-->
<!--
Key Constraint - pdbx_em_density_distributionKey_0
Selector - VRPTx:pdbx_em_density_distributionCategory/VRPTx:pdbx_em_density_distribution
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_em_density_distributionKeyref_0_0_0_0
Selector - VRPTx:pdbx_em_density_distribution_markerCategory/VRPTx:pdbx_em_density_distribution_marker
Field(s) - @plot_id
Refers to - VRPTx:pdbx_em_density_distributionKey_0
-->
<!--
Key Constraint - pdbx_em_density_distribution_markerKey_0
Selector - VRPTx:pdbx_em_density_distribution_markerCategory/VRPTx:pdbx_em_density_distribution_marker
Field(s) - @ordinal, @plot_id
-->
<!--
Key Constraint - pdbx_em_fsc_curveKey_0
Selector - VRPTx:pdbx_em_fsc_curveCategory/VRPTx:pdbx_em_fsc_curve
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_em_fsc_curveKeyref_0_0_0_0
Selector - VRPTx:pdbx_em_fsc_curve_markerCategory/VRPTx:pdbx_em_fsc_curve_marker
Field(s) - @plot_id
Refers to - VRPTx:pdbx_em_fsc_curveKey_0
-->
<!--
Key Reference Constraint - pdbx_em_fsc_curveKeyref_0_0_1_0
Selector - VRPTx:pdbx_em_fsc_resolutionCategory/VRPTx:pdbx_em_fsc_resolution
Field(s) - VRPTx:fsc_curve_id
Refers to - VRPTx:pdbx_em_fsc_curveKey_0
-->
<!--
Key Constraint - pdbx_em_fsc_curve_markerKey_0
Selector - VRPTx:pdbx_em_fsc_curve_markerCategory/VRPTx:pdbx_em_fsc_curve_marker
Field(s) - @ordinal, @plot_id
-->
<!--
Key Constraint - pdbx_em_fsc_cutoff_curveKey_0
Selector - VRPTx:pdbx_em_fsc_cutoff_curveCategory/VRPTx:pdbx_em_fsc_cutoff_curve
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_em_fsc_cutoff_curveKeyref_0_0_0_0
Selector - VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory/VRPTx:pdbx_em_fsc_cutoff_curve_marker
Field(s) - @plot_id
Refers to - VRPTx:pdbx_em_fsc_cutoff_curveKey_0
-->
<!--
Key Reference Constraint - pdbx_em_fsc_cutoff_curveKeyref_0_0_1_0
Selector - VRPTx:pdbx_em_fsc_resolutionCategory/VRPTx:pdbx_em_fsc_resolution
Field(s) - VRPTx:fsc_cutoff_curve_id
Refers to - VRPTx:pdbx_em_fsc_cutoff_curveKey_0
-->
<!--
Key Constraint - pdbx_em_fsc_cutoff_curve_markerKey_0
Selector - VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory/VRPTx:pdbx_em_fsc_cutoff_curve_marker
Field(s) - @ordinal, @plot_id
-->
<!--
Key Constraint - pdbx_em_fsc_resolutionKey_0
Selector - VRPTx:pdbx_em_fsc_resolutionCategory/VRPTx:pdbx_em_fsc_resolution
Field(s) - @criterion, @source
-->
<!--
Key Constraint - pdbx_em_rapsKey_0
Selector - VRPTx:pdbx_em_rapsCategory/VRPTx:pdbx_em_raps
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_em_rapsKeyref_0_0_0_0
Selector - VRPTx:pdbx_em_raps_markerCategory/VRPTx:pdbx_em_raps_marker
Field(s) - @plot_id
Refers to - VRPTx:pdbx_em_rapsKey_0
-->
<!--
Key Constraint - pdbx_em_raps_markerKey_0
Selector - VRPTx:pdbx_em_raps_markerCategory/VRPTx:pdbx_em_raps_marker
Field(s) - @ordinal, @plot_id
-->
<!--
Key Constraint - pdbx_em_raw_rapsKey_0
Selector - VRPTx:pdbx_em_raw_rapsCategory/VRPTx:pdbx_em_raw_raps
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_em_raw_rapsKeyref_0_0_0_0
Selector - VRPTx:pdbx_em_raw_raps_markerCategory/VRPTx:pdbx_em_raw_raps_marker
Field(s) - @plot_id
Refers to - VRPTx:pdbx_em_raw_rapsKey_0
-->
<!--
Key Constraint - pdbx_em_raw_raps_markerKey_0
Selector - VRPTx:pdbx_em_raw_raps_markerCategory/VRPTx:pdbx_em_raw_raps_marker
Field(s) - @ordinal, @plot_id
-->
<!--
Key Constraint - pdbx_em_validate_map_modelKey_0
Selector - VRPTx:pdbx_em_validate_map_modelCategory/VRPTx:pdbx_em_validate_map_model
Field(s) - @id
-->
<!--
Key Constraint - pdbx_em_validate_map_model_entityKey_0
Selector - VRPTx:pdbx_em_validate_map_model_entityCategory/VRPTx:pdbx_em_validate_map_model_entity
Field(s) - @PDB_model_num, @label_asym_id
-->
<!--
Key Constraint - pdbx_em_validate_map_model_overallKey_0
Selector - VRPTx:pdbx_em_validate_map_model_overallCategory/VRPTx:pdbx_em_validate_map_model_overall
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_em_volume_estimateKey_0
Selector - VRPTx:pdbx_em_volume_estimateCategory/VRPTx:pdbx_em_volume_estimate
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_em_volume_estimateKeyref_0_0_0_0
Selector - VRPTx:pdbx_em_volume_estimate_markerCategory/VRPTx:pdbx_em_volume_estimate_marker
Field(s) - @plot_id
Refers to - VRPTx:pdbx_em_volume_estimateKey_0
-->
<!--
Key Constraint - pdbx_em_volume_estimate_markerKey_0
Selector - VRPTx:pdbx_em_volume_estimate_markerCategory/VRPTx:pdbx_em_volume_estimate_marker
Field(s) - @ordinal, @plot_id
-->
<!--
Key Constraint - pdbx_entity_assemblyKey_0
Selector - VRPTx:pdbx_entity_assemblyCategory/VRPTx:pdbx_entity_assembly
Field(s) - @entity_id, @id
-->
<!--
Key Constraint - pdbx_entity_branchKey_0
Selector - VRPTx:pdbx_entity_branchCategory/VRPTx:pdbx_entity_branch
Field(s) - @entity_id
-->
<!--
Key Constraint - pdbx_entity_branch_descriptorKey_0
Selector - VRPTx:pdbx_entity_branch_descriptorCategory/VRPTx:pdbx_entity_branch_descriptor
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_entity_branch_linkKey_0
Selector - VRPTx:pdbx_entity_branch_linkCategory/VRPTx:pdbx_entity_branch_link
Field(s) - @link_id
-->
<!--
Key Constraint - pdbx_entity_branch_listKey_0
Selector - VRPTx:pdbx_entity_branch_listCategory/VRPTx:pdbx_entity_branch_list
Field(s) - @comp_id, @entity_id, @num
-->
<!--
Key Constraint - pdbx_entity_descriptorKey_0
Selector - VRPTx:pdbx_entity_descriptorCategory/VRPTx:pdbx_entity_descriptor
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_entity_nonpolyKey_0
Selector - VRPTx:pdbx_entity_nonpolyCategory/VRPTx:pdbx_entity_nonpoly
Field(s) - @entity_id
-->
<!--
Key Constraint - pdbx_entity_poly_comp_link_listKey_0
Selector - VRPTx:pdbx_entity_poly_comp_link_listCategory/VRPTx:pdbx_entity_poly_comp_link_list
Field(s) - @link_id
-->
<!--
Key Constraint - pdbx_entry_detailsKey_0
Selector - VRPTx:pdbx_entry_detailsCategory/VRPTx:pdbx_entry_details
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_helical_symmetryKey_0
Selector - VRPTx:pdbx_helical_symmetryCategory/VRPTx:pdbx_helical_symmetry
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_missing_nmr_star_itemKey_0
Selector - VRPTx:pdbx_missing_nmr_star_itemCategory/VRPTx:pdbx_missing_nmr_star_item
Field(s) - @id, @list_id
-->
<!--
Key Constraint - pdbx_nmr_assigned_chem_shift_listKey_0
Selector - VRPTx:pdbx_nmr_assigned_chem_shift_listCategory/VRPTx:pdbx_nmr_assigned_chem_shift_list
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_nmr_assigned_chem_shift_listKeyref_0_0_0_0
Selector - VRPTx:pdbx_missing_nmr_star_itemCategory/VRPTx:pdbx_missing_nmr_star_item
Field(s) - @list_id
Refers to - VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0
-->
<!--
Key Reference Constraint - pdbx_nmr_assigned_chem_shift_listKeyref_0_0_1_0
Selector - VRPTx:pdbx_nmr_chem_shift_annotationCategory/VRPTx:pdbx_nmr_chem_shift_annotation
Field(s) - @list_id
Refers to - VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0
-->
<!--
Key Reference Constraint - pdbx_nmr_assigned_chem_shift_listKeyref_0_0_2_0
Selector - VRPTx:pdbx_nmr_chem_shift_completenessCategory/VRPTx:pdbx_nmr_chem_shift_completeness
Field(s) - @list_id
Refers to - VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0
-->
<!--
Key Reference Constraint - pdbx_nmr_assigned_chem_shift_listKeyref_0_0_3_0
Selector - VRPTx:pdbx_nmr_chem_shift_re_offsetCategory/VRPTx:pdbx_nmr_chem_shift_re_offset
Field(s) - @list_id
Refers to - VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0
-->
<!--
Key Reference Constraint - pdbx_nmr_assigned_chem_shift_listKeyref_0_0_4_0
Selector - VRPTx:pdbx_nmr_unmapped_chem_shiftCategory/VRPTx:pdbx_nmr_unmapped_chem_shift
Field(s) - @list_id
Refers to - VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0
-->
<!--
Key Reference Constraint - pdbx_nmr_assigned_chem_shift_listKeyref_0_0_5_0
Selector - VRPTx:pdbx_nmr_unparsed_chem_shiftCategory/VRPTx:pdbx_nmr_unparsed_chem_shift
Field(s) - @list_id
Refers to - VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0
-->
<!--
Key Reference Constraint - pdbx_nmr_assigned_chem_shift_listKeyref_0_0_6_0
Selector - VRPTx:pdbx_validate_nmr_chem_shiftCategory/VRPTx:pdbx_validate_nmr_chem_shift
Field(s) - @list_id
Refers to - VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0
-->
<!--
Key Constraint - pdbx_nmr_chem_shift_annotationKey_0
Selector - VRPTx:pdbx_nmr_chem_shift_annotationCategory/VRPTx:pdbx_nmr_chem_shift_annotation
Field(s) - @id, @list_id
-->
<!--
Key Constraint - pdbx_nmr_chem_shift_completenessKey_0
Selector - VRPTx:pdbx_nmr_chem_shift_completenessCategory/VRPTx:pdbx_nmr_chem_shift_completeness
Field(s) - @atom_group, @atom_type, @list_id
-->
<!--
Key Constraint - pdbx_nmr_chem_shift_re_offsetKey_0
Selector - VRPTx:pdbx_nmr_chem_shift_re_offsetCategory/VRPTx:pdbx_nmr_chem_shift_re_offset
Field(s) - @atom_type, @list_id
-->
<!--
Key Constraint - pdbx_nmr_constraintsKey_0
Selector - VRPTx:pdbx_nmr_constraintsCategory/VRPTx:pdbx_nmr_constraints
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_nmr_detailsKey_0
Selector - VRPTx:pdbx_nmr_detailsCategory/VRPTx:pdbx_nmr_details
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_nmr_dihedral_angle_violationKey_0
Selector - VRPTx:pdbx_nmr_dihedral_angle_violationCategory/VRPTx:pdbx_nmr_dihedral_angle_violation
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_nmr_dihedral_angle_violation_ensembleKey_0
Selector - VRPTx:pdbx_nmr_dihedral_angle_violation_ensembleCategory/VRPTx:pdbx_nmr_dihedral_angle_violation_ensemble
Field(s) - @fraction_ensemble_size
-->
<!--
Key Constraint - pdbx_nmr_dihedral_angle_violation_modelKey_0
Selector - VRPTx:pdbx_nmr_dihedral_angle_violation_modelCategory/VRPTx:pdbx_nmr_dihedral_angle_violation_model
Field(s) - @PDB_model_num
-->
<!--
Key Constraint - pdbx_nmr_dihedral_angle_violation_pluralKey_0
Selector - VRPTx:pdbx_nmr_dihedral_angle_violation_pluralCategory/VRPTx:pdbx_nmr_dihedral_angle_violation_plural
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_nmr_dihedral_angle_violation_summaryKey_0
Selector - VRPTx:pdbx_nmr_dihedral_angle_violation_summaryCategory/VRPTx:pdbx_nmr_dihedral_angle_violation_summary
Field(s) - @type
-->
<!--
Key Constraint - pdbx_nmr_distance_violationKey_0
Selector - VRPTx:pdbx_nmr_distance_violationCategory/VRPTx:pdbx_nmr_distance_violation
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_nmr_distance_violation_ensembleKey_0
Selector - VRPTx:pdbx_nmr_distance_violation_ensembleCategory/VRPTx:pdbx_nmr_distance_violation_ensemble
Field(s) - @fraction_ensemble_size
-->
<!--
Key Constraint - pdbx_nmr_distance_violation_modelKey_0
Selector - VRPTx:pdbx_nmr_distance_violation_modelCategory/VRPTx:pdbx_nmr_distance_violation_model
Field(s) - @PDB_model_num
-->
<!--
Key Constraint - pdbx_nmr_distance_violation_pluralKey_0
Selector - VRPTx:pdbx_nmr_distance_violation_pluralCategory/VRPTx:pdbx_nmr_distance_violation_plural
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_nmr_distance_violation_summaryKey_0
Selector - VRPTx:pdbx_nmr_distance_violation_summaryCategory/VRPTx:pdbx_nmr_distance_violation_summary
Field(s) - @subtype, @type
-->
<!--
Key Constraint - pdbx_nmr_ensembleKey_0
Selector - VRPTx:pdbx_nmr_ensembleCategory/VRPTx:pdbx_nmr_ensemble
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_nmr_ensemble_rmsKey_0
Selector - VRPTx:pdbx_nmr_ensemble_rmsCategory/VRPTx:pdbx_nmr_ensemble_rms
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_nmr_exptlKey_0
Selector - VRPTx:pdbx_nmr_exptlCategory/VRPTx:pdbx_nmr_exptl
Field(s) - @conditions_id, @experiment_id, @solution_id
-->
<!--
Key Constraint - pdbx_nmr_exptl_sampleKey_0
Selector - VRPTx:pdbx_nmr_exptl_sampleCategory/VRPTx:pdbx_nmr_exptl_sample
Field(s) - @component, @solution_id
-->
<!--
Key Constraint - pdbx_nmr_exptl_sample_conditionsKey_0
Selector - VRPTx:pdbx_nmr_exptl_sample_conditionsCategory/VRPTx:pdbx_nmr_exptl_sample_conditions
Field(s) - @conditions_id
-->
<!--
Key Constraint - pdbx_nmr_force_constantsKey_0
Selector - VRPTx:pdbx_nmr_force_constantsCategory/VRPTx:pdbx_nmr_force_constants
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_nmr_refineKey_0
Selector - VRPTx:pdbx_nmr_refineCategory/VRPTx:pdbx_nmr_refine
Field(s) - @entry_id, @software_ordinal
-->
<!--
Key Constraint - pdbx_nmr_representativeKey_0
Selector - VRPTx:pdbx_nmr_representativeCategory/VRPTx:pdbx_nmr_representative
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_nmr_restraint_listKey_0
Selector - VRPTx:pdbx_nmr_restraint_listCategory/VRPTx:pdbx_nmr_restraint_list
Field(s) - @id, @type
-->
<!--
Key Constraint - pdbx_nmr_restraint_summaryKey_0
Selector - VRPTx:pdbx_nmr_restraint_summaryCategory/VRPTx:pdbx_nmr_restraint_summary
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_nmr_restraint_violationKey_0
Selector - VRPTx:pdbx_nmr_restraint_violationCategory/VRPTx:pdbx_nmr_restraint_violation
Field(s) - @ordinal, @type
-->
<!--
Key Constraint - pdbx_nmr_softwareKey_0
Selector - VRPTx:pdbx_nmr_softwareCategory/VRPTx:pdbx_nmr_software
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_nmr_spectrometerKey_0
Selector - VRPTx:pdbx_nmr_spectrometerCategory/VRPTx:pdbx_nmr_spectrometer
Field(s) - @spectrometer_id
-->
<!--
Key Constraint - pdbx_nmr_unmapped_chem_shiftKey_0
Selector - VRPTx:pdbx_nmr_unmapped_chem_shiftCategory/VRPTx:pdbx_nmr_unmapped_chem_shift
Field(s) - @id, @list_id
-->
<!--
Key Constraint - pdbx_nmr_unparsed_chem_shiftKey_0
Selector - VRPTx:pdbx_nmr_unparsed_chem_shiftCategory/VRPTx:pdbx_nmr_unparsed_chem_shift
Field(s) - @id, @list_id
-->
<!--
Key Constraint - pdbx_nonpoly_schemeKey_0
Selector - VRPTx:pdbx_nonpoly_schemeCategory/VRPTx:pdbx_nonpoly_scheme
Field(s) - @asym_id, @ndb_seq_num
-->
<!--
Key Constraint - pdbx_percentile_conditionsKey_0
Selector - VRPTx:pdbx_percentile_conditionsCategory/VRPTx:pdbx_percentile_conditions
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_percentile_conditionsKeyref_0_0_0_0
Selector - VRPTx:pdbx_percentile_entity_viewCategory/VRPTx:pdbx_percentile_entity_view
Field(s) - @conditions_id
Refers to - VRPTx:pdbx_percentile_conditionsKey_0
-->
<!--
Key Reference Constraint - pdbx_percentile_conditionsKeyref_0_0_1_0
Selector - VRPTx:pdbx_percentile_viewCategory/VRPTx:pdbx_percentile_view
Field(s) - @conditions_id
Refers to - VRPTx:pdbx_percentile_conditionsKey_0
-->
<!--
Key Constraint - pdbx_percentile_entity_viewKey_0
Selector - VRPTx:pdbx_percentile_entity_viewCategory/VRPTx:pdbx_percentile_entity_view
Field(s) - @PDB_model_num, @conditions_id, @label_asym_id, @type
-->
<!--
Key Constraint - pdbx_percentile_listKey_0
Selector - VRPTx:pdbx_percentile_listCategory/VRPTx:pdbx_percentile_list
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_percentile_viewKey_0
Selector - VRPTx:pdbx_percentile_viewCategory/VRPTx:pdbx_percentile_view
Field(s) - @conditions_id, @entry_id, @type
-->
<!--
Key Constraint - pdbx_phasing_MAD_setKey_0
Selector - VRPTx:pdbx_phasing_MAD_setCategory/VRPTx:pdbx_phasing_MAD_set
Field(s) - @id
-->
<!--
Key Constraint - pdbx_phasing_MAD_set_shellKey_0
Selector - VRPTx:pdbx_phasing_MAD_set_shellCategory/VRPTx:pdbx_phasing_MAD_set_shell
Field(s) - @d_res_high, @d_res_low, @id
-->
<!--
Key Constraint - pdbx_phasing_MAD_set_siteKey_0
Selector - VRPTx:pdbx_phasing_MAD_set_siteCategory/VRPTx:pdbx_phasing_MAD_set_site
Field(s) - @id
-->
<!--
Key Constraint - pdbx_phasing_MAD_shellKey_0
Selector - VRPTx:pdbx_phasing_MAD_shellCategory/VRPTx:pdbx_phasing_MAD_shell
Field(s) - @d_res_high, @d_res_low
-->
<!--
Key Constraint - pdbx_phasing_MRKey_0
Selector - VRPTx:pdbx_phasing_MRCategory/VRPTx:pdbx_phasing_MR
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_phasing_dmKey_0
Selector - VRPTx:pdbx_phasing_dmCategory/VRPTx:pdbx_phasing_dm
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_phasing_dm_shellKey_0
Selector - VRPTx:pdbx_phasing_dm_shellCategory/VRPTx:pdbx_phasing_dm_shell
Field(s) - @d_res_high, @d_res_low
-->
<!--
Key Constraint - pdbx_point_symmetryKey_0
Selector - VRPTx:pdbx_point_symmetryCategory/VRPTx:pdbx_point_symmetry
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_poly_seq_schemeKey_0
Selector - VRPTx:pdbx_poly_seq_schemeCategory/VRPTx:pdbx_poly_seq_scheme
Field(s) - @asym_id, @entity_id, @mon_id, @seq_id
-->
<!--
Key Constraint - pdbx_re_refinementKey_0
Selector - VRPTx:pdbx_re_refinementCategory/VRPTx:pdbx_re_refinement
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_refineKey_0
Selector - VRPTx:pdbx_refineCategory/VRPTx:pdbx_refine
Field(s) - @entry_id, @pdbx_refine_id
-->
<!--
Key Constraint - pdbx_refine_componentKey_0
Selector - VRPTx:pdbx_refine_componentCategory/VRPTx:pdbx_refine_component
Field(s) - @label_alt_id, @label_asym_id, @label_comp_id, @label_seq_id
-->
<!--
Key Constraint - pdbx_refine_tlsKey_0
Selector - VRPTx:pdbx_refine_tlsCategory/VRPTx:pdbx_refine_tls
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_refine_tlsKeyref_0_0_0_0
Selector - VRPTx:pdbx_refine_tls_groupCategory/VRPTx:pdbx_refine_tls_group
Field(s) - VRPTx:refine_tls_id
Refers to - VRPTx:pdbx_refine_tlsKey_0
-->
<!--
Key Constraint - pdbx_refine_tls_groupKey_0
Selector - VRPTx:pdbx_refine_tls_groupCategory/VRPTx:pdbx_refine_tls_group
Field(s) - @id
-->
<!--
Key Constraint - pdbx_refln_signal_binningKey_0
Selector - VRPTx:pdbx_refln_signal_binningCategory/VRPTx:pdbx_refln_signal_binning
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_reflns_twinKey_0
Selector - VRPTx:pdbx_reflns_twinCategory/VRPTx:pdbx_reflns_twin
Field(s) - @crystal_id, @diffrn_id, @operator
-->
<!--
Key Constraint - pdbx_sequence_rangeKey_0
Selector - VRPTx:pdbx_sequence_rangeCategory/VRPTx:pdbx_sequence_range
Field(s) - @beg_label_alt_id, @beg_label_asym_id, @beg_label_comp_id, @beg_label_seq_id, @end_label_alt_id, @end_label_asym_id, @end_label_comp_id, @end_label_seq_id, @seq_range_id
-->
<!--
Key Constraint - pdbx_sifts_unp_segmentsKey_0
Selector - VRPTx:pdbx_sifts_unp_segmentsCategory/VRPTx:pdbx_sifts_unp_segments
Field(s) - @asym_id, @entity_id, @instance_id, @segment_id, @unp_acc
-->
<!--
Key Constraint - pdbx_sifts_xref_dbKey_0
Selector - VRPTx:pdbx_sifts_xref_dbCategory/VRPTx:pdbx_sifts_xref_db
Field(s) - @asym_id, @entity_id, @seq_id, @seq_id_ordinal
-->
<!--
Key Constraint - pdbx_sifts_xref_db_segmentsKey_0
Selector - VRPTx:pdbx_sifts_xref_db_segmentsCategory/VRPTx:pdbx_sifts_xref_db_segments
Field(s) - @asym_id, @entity_id, @instance_id, @segment_id, @seq_id_end, @seq_id_start, @xref_db, @xref_db_acc
-->
<!--
Key Constraint - pdbx_soln_scatterKey_0
Selector - VRPTx:pdbx_soln_scatterCategory/VRPTx:pdbx_soln_scatter
Field(s) - @entry_id, @id
-->
<!--
Key Constraint - pdbx_soln_scatter_modelKey_0
Selector - VRPTx:pdbx_soln_scatter_modelCategory/VRPTx:pdbx_soln_scatter_model
Field(s) - @id, @scatter_id
-->
<!--
Key Constraint - pdbx_struct_assemblyKey_0
Selector - VRPTx:pdbx_struct_assemblyCategory/VRPTx:pdbx_struct_assembly
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_struct_assemblyKeyref_0_0_0_0
Selector - VRPTx:pdbx_struct_assembly_genCategory/VRPTx:pdbx_struct_assembly_gen
Field(s) - @assembly_id
Refers to - VRPTx:pdbx_struct_assemblyKey_0
-->
<!--
Key Constraint - pdbx_struct_assembly_genKey_0
Selector - VRPTx:pdbx_struct_assembly_genCategory/VRPTx:pdbx_struct_assembly_gen
Field(s) - @assembly_id, @asym_id_list, @oper_expression
-->
<!--
Key Constraint - pdbx_struct_assembly_propKey_0
Selector - VRPTx:pdbx_struct_assembly_propCategory/VRPTx:pdbx_struct_assembly_prop
Field(s) - @biol_id, @type
-->
<!--
Key Constraint - pdbx_struct_asym_genKey_0
Selector - VRPTx:pdbx_struct_asym_genCategory/VRPTx:pdbx_struct_asym_gen
Field(s) - @entity_inst_id, @oper_expression
-->
<!--
Key Constraint - pdbx_struct_chem_comp_diagnosticsKey_0
Selector - VRPTx:pdbx_struct_chem_comp_diagnosticsCategory/VRPTx:pdbx_struct_chem_comp_diagnostics
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_struct_conn_angleKey_0
Selector - VRPTx:pdbx_struct_conn_angleCategory/VRPTx:pdbx_struct_conn_angle
Field(s) - @id
-->
<!--
Key Constraint - pdbx_struct_entity_instKey_0
Selector - VRPTx:pdbx_struct_entity_instCategory/VRPTx:pdbx_struct_entity_inst
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_struct_entity_instKeyref_0_0_0_0
Selector - VRPTx:pdbx_struct_asym_genCategory/VRPTx:pdbx_struct_asym_gen
Field(s) - @entity_inst_id
Refers to - VRPTx:pdbx_struct_entity_instKey_0
-->
<!--
Key Reference Constraint - pdbx_struct_entity_instKeyref_0_0_1_0
Selector - VRPTx:pdbx_struct_msym_genCategory/VRPTx:pdbx_struct_msym_gen
Field(s) - @entity_inst_id
Refers to - VRPTx:pdbx_struct_entity_instKey_0
-->
<!--
Key Constraint - pdbx_struct_group_component_rangeKey_0
Selector - VRPTx:pdbx_struct_group_component_rangeCategory/VRPTx:pdbx_struct_group_component_range
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_struct_group_componentsKey_0
Selector - VRPTx:pdbx_struct_group_componentsCategory/VRPTx:pdbx_struct_group_components
Field(s) - @ordinal
-->
<!--
Key Constraint - pdbx_struct_group_listKey_0
Selector - VRPTx:pdbx_struct_group_listCategory/VRPTx:pdbx_struct_group_list
Field(s) - @struct_group_id
-->
<!--
Key Reference Constraint - pdbx_struct_group_listKeyref_0_0_0_0
Selector - VRPTx:pdbx_struct_group_component_rangeCategory/VRPTx:pdbx_struct_group_component_range
Field(s) - VRPTx:struct_group_id
Refers to - VRPTx:pdbx_struct_group_listKey_0
-->
<!--
Key Reference Constraint - pdbx_struct_group_listKeyref_0_0_1_0
Selector - VRPTx:pdbx_struct_group_componentsCategory/VRPTx:pdbx_struct_group_components
Field(s) - VRPTx:struct_group_id
Refers to - VRPTx:pdbx_struct_group_listKey_0
-->
<!--
Key Constraint - pdbx_struct_infoKey_0
Selector - VRPTx:pdbx_struct_infoCategory/VRPTx:pdbx_struct_info
Field(s) - @type, @value
-->
<!--
Key Constraint - pdbx_struct_legacy_oper_listKey_0
Selector - VRPTx:pdbx_struct_legacy_oper_listCategory/VRPTx:pdbx_struct_legacy_oper_list
Field(s) - @id
-->
<!--
Key Constraint - pdbx_struct_mod_residueKey_0
Selector - VRPTx:pdbx_struct_mod_residueCategory/VRPTx:pdbx_struct_mod_residue
Field(s) - @id
-->
<!--
Key Constraint - pdbx_struct_msym_genKey_0
Selector - VRPTx:pdbx_struct_msym_genCategory/VRPTx:pdbx_struct_msym_gen
Field(s) - @entity_inst_id, @msym_id, @oper_expression
-->
<!--
Key Constraint - pdbx_struct_nmr_ens_clustKey_0
Selector - VRPTx:pdbx_struct_nmr_ens_clustCategory/VRPTx:pdbx_struct_nmr_ens_clust
Field(s) - @entry_id
-->
<!--
Key Constraint - pdbx_struct_nmr_ens_clust_genKey_0
Selector - VRPTx:pdbx_struct_nmr_ens_clust_genCategory/VRPTx:pdbx_struct_nmr_ens_clust_gen
Field(s) - @PDB_model_num
-->
<!--
Key Constraint - pdbx_struct_nmr_ens_domKey_0
Selector - VRPTx:pdbx_struct_nmr_ens_domCategory/VRPTx:pdbx_struct_nmr_ens_dom
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_struct_nmr_ens_domKeyref_0_0_0_0
Selector - VRPTx:pdbx_struct_nmr_ens_dom_limCategory/VRPTx:pdbx_struct_nmr_ens_dom_lim
Field(s) - @dom_id
Refers to - VRPTx:pdbx_struct_nmr_ens_domKey_0
-->
<!--
Key Constraint - pdbx_struct_nmr_ens_dom_limKey_0
Selector - VRPTx:pdbx_struct_nmr_ens_dom_limCategory/VRPTx:pdbx_struct_nmr_ens_dom_lim
Field(s) - @component_id, @dom_id
-->
<!--
Key Constraint - pdbx_struct_oper_listKey_0
Selector - VRPTx:pdbx_struct_oper_listCategory/VRPTx:pdbx_struct_oper_list
Field(s) - @id
-->
<!--
Key Constraint - pdbx_struct_ref_seq_deletionKey_0
Selector - VRPTx:pdbx_struct_ref_seq_deletionCategory/VRPTx:pdbx_struct_ref_seq_deletion
Field(s) - @id
-->
<!--
Key Constraint - pdbx_struct_ref_seq_insertionKey_0
Selector - VRPTx:pdbx_struct_ref_seq_insertionCategory/VRPTx:pdbx_struct_ref_seq_insertion
Field(s) - @id
-->
<!--
Key Constraint - pdbx_struct_sheet_hbondKey_0
Selector - VRPTx:pdbx_struct_sheet_hbondCategory/VRPTx:pdbx_struct_sheet_hbond
Field(s) - @range_id_1, @range_id_2, @sheet_id
-->
<!--
Key Constraint - pdbx_struct_special_symmetryKey_0
Selector - VRPTx:pdbx_struct_special_symmetryCategory/VRPTx:pdbx_struct_special_symmetry
Field(s) - @id
-->
<!--
Key Constraint - pdbx_unobs_or_zero_occ_atomsKey_0
Selector - VRPTx:pdbx_unobs_or_zero_occ_atomsCategory/VRPTx:pdbx_unobs_or_zero_occ_atoms
Field(s) - @id
-->
<!--
Key Constraint - pdbx_unobs_or_zero_occ_residuesKey_0
Selector - VRPTx:pdbx_unobs_or_zero_occ_residuesCategory/VRPTx:pdbx_unobs_or_zero_occ_residues
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_chiralKey_0
Selector - VRPTx:pdbx_validate_chiralCategory/VRPTx:pdbx_validate_chiral
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_close_contactKey_0
Selector - VRPTx:pdbx_validate_close_contactCategory/VRPTx:pdbx_validate_close_contact
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_main_chain_planeKey_0
Selector - VRPTx:pdbx_validate_main_chain_planeCategory/VRPTx:pdbx_validate_main_chain_plane
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_nmr_chem_shiftKey_0
Selector - VRPTx:pdbx_validate_nmr_chem_shiftCategory/VRPTx:pdbx_validate_nmr_chem_shift
Field(s) - @id, @list_id
-->
<!--
Key Constraint - pdbx_validate_peptide_omegaKey_0
Selector - VRPTx:pdbx_validate_peptide_omegaCategory/VRPTx:pdbx_validate_peptide_omega
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_planesKey_0
Selector - VRPTx:pdbx_validate_planesCategory/VRPTx:pdbx_validate_planes
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_validate_planesKeyref_0_0_0_0
Selector - VRPTx:pdbx_validate_planes_atomCategory/VRPTx:pdbx_validate_planes_atom
Field(s) - VRPTx:plane_id
Refers to - VRPTx:pdbx_validate_planesKey_0
-->
<!--
Key Constraint - pdbx_validate_planes_atomKey_0
Selector - VRPTx:pdbx_validate_planes_atomCategory/VRPTx:pdbx_validate_planes_atom
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_polymer_linkageKey_0
Selector - VRPTx:pdbx_validate_polymer_linkageCategory/VRPTx:pdbx_validate_polymer_linkage
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_rmsd_angleKey_0
Selector - VRPTx:pdbx_validate_rmsd_angleCategory/VRPTx:pdbx_validate_rmsd_angle
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_rmsd_bondKey_0
Selector - VRPTx:pdbx_validate_rmsd_bondCategory/VRPTx:pdbx_validate_rmsd_bond
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_rmsd_ringKey_0
Selector - VRPTx:pdbx_validate_rmsd_ringCategory/VRPTx:pdbx_validate_rmsd_ring
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_validate_rmsd_ringKeyref_0_0_0_0
Selector - VRPTx:pdbx_validate_rmsd_rings_atomCategory/VRPTx:pdbx_validate_rmsd_rings_atom
Field(s) - @ring_id
Refers to - VRPTx:pdbx_validate_rmsd_ringKey_0
-->
<!--
Key Constraint - pdbx_validate_rmsd_rings_atomKey_0
Selector - VRPTx:pdbx_validate_rmsd_rings_atomCategory/VRPTx:pdbx_validate_rmsd_rings_atom
Field(s) - @id, @ring_id
-->
<!--
Key Constraint - pdbx_validate_rmsd_torsionKey_0
Selector - VRPTx:pdbx_validate_rmsd_torsionCategory/VRPTx:pdbx_validate_rmsd_torsion
Field(s) - @id
-->
<!--
Key Reference Constraint - pdbx_validate_rmsd_torsionKeyref_0_0_0_0
Selector - VRPTx:pdbx_validate_rmsd_torsions_atomCategory/VRPTx:pdbx_validate_rmsd_torsions_atom
Field(s) - @torsion_id
Refers to - VRPTx:pdbx_validate_rmsd_torsionKey_0
-->
<!--
Key Constraint - pdbx_validate_rmsd_torsions_atomKey_0
Selector - VRPTx:pdbx_validate_rmsd_torsions_atomCategory/VRPTx:pdbx_validate_rmsd_torsions_atom
Field(s) - @id, @torsion_id
-->
<!--
Key Constraint - pdbx_validate_symm_contactKey_0
Selector - VRPTx:pdbx_validate_symm_contactCategory/VRPTx:pdbx_validate_symm_contact
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validate_torsionKey_0
Selector - VRPTx:pdbx_validate_torsionCategory/VRPTx:pdbx_validate_torsion
Field(s) - @id
-->
<!--
Key Constraint - pdbx_validation_softwareKey_0
Selector - VRPTx:pdbx_validation_softwareCategory/VRPTx:pdbx_validation_software
Field(s) - @ordinal
-->
<!--
Key Constraint - phasingKey_0
Selector - VRPTx:phasingCategory/VRPTx:phasing
Field(s) - @method
-->
<!--
Key Constraint - phasing_MADKey_0
Selector - VRPTx:phasing_MADCategory/VRPTx:phasing_MAD
Field(s) - @entry_id
-->
<!--
Key Constraint - phasing_MAD_clustKey_0
Selector - VRPTx:phasing_MAD_clustCategory/VRPTx:phasing_MAD_clust
Field(s) - @expt_id, @id
-->
<!--
Key Constraint - phasing_MAD_exptKey_0
Selector - VRPTx:phasing_MAD_exptCategory/VRPTx:phasing_MAD_expt
Field(s) - @id
-->
<!--
Key Reference Constraint - phasing_MAD_exptKeyref_0_0_0_0
Selector - VRPTx:phasing_MAD_clustCategory/VRPTx:phasing_MAD_clust
Field(s) - @expt_id
Refers to - VRPTx:phasing_MAD_exptKey_0
-->
<!--
Key Reference Constraint - phasing_MAD_exptKeyref_0_0_1_0
Selector - VRPTx:phasing_MAD_ratioCategory/VRPTx:phasing_MAD_ratio
Field(s) - @expt_id
Refers to - VRPTx:phasing_MAD_exptKey_0
-->
<!--
Key Reference Constraint - phasing_MAD_exptKeyref_0_0_2_0
Selector - VRPTx:phasing_MAD_setCategory/VRPTx:phasing_MAD_set
Field(s) - @expt_id
Refers to - VRPTx:phasing_MAD_exptKey_0
-->
<!--
Key Constraint - phasing_MAD_ratioKey_0
Selector - VRPTx:phasing_MAD_ratioCategory/VRPTx:phasing_MAD_ratio
Field(s) - @clust_id, @expt_id, @wavelength_1, @wavelength_2
-->
<!--
Key Constraint - phasing_MAD_setKey_0
Selector - VRPTx:phasing_MAD_setCategory/VRPTx:phasing_MAD_set
Field(s) - @clust_id, @expt_id, @set_id, @wavelength
-->
<!--
Key Constraint - phasing_MIRKey_0
Selector - VRPTx:phasing_MIRCategory/VRPTx:phasing_MIR
Field(s) - @entry_id
-->
<!--
Key Constraint - phasing_MIR_derKey_0
Selector - VRPTx:phasing_MIR_derCategory/VRPTx:phasing_MIR_der
Field(s) - @id
-->
<!--
Key Reference Constraint - phasing_MIR_derKeyref_0_0_0_0
Selector - VRPTx:phasing_MIR_der_reflnCategory/VRPTx:phasing_MIR_der_refln
Field(s) - @der_id
Refers to - VRPTx:phasing_MIR_derKey_0
-->
<!--
Key Reference Constraint - phasing_MIR_derKeyref_0_0_1_0
Selector - VRPTx:phasing_MIR_der_shellCategory/VRPTx:phasing_MIR_der_shell
Field(s) - @der_id
Refers to - VRPTx:phasing_MIR_derKey_0
-->
<!--
Key Reference Constraint - phasing_MIR_derKeyref_0_0_2_0
Selector - VRPTx:phasing_MIR_der_siteCategory/VRPTx:phasing_MIR_der_site
Field(s) - @der_id
Refers to - VRPTx:phasing_MIR_derKey_0
-->
<!--
Key Constraint - phasing_MIR_der_reflnKey_0
Selector - VRPTx:phasing_MIR_der_reflnCategory/VRPTx:phasing_MIR_der_refln
Field(s) - @der_id, @index_h, @index_k, @index_l, @set_id
-->
<!--
Key Constraint - phasing_MIR_der_shellKey_0
Selector - VRPTx:phasing_MIR_der_shellCategory/VRPTx:phasing_MIR_der_shell
Field(s) - @d_res_high, @d_res_low, @der_id
-->
<!--
Key Constraint - phasing_MIR_der_siteKey_0
Selector - VRPTx:phasing_MIR_der_siteCategory/VRPTx:phasing_MIR_der_site
Field(s) - @der_id, @id
-->
<!--
Key Constraint - phasing_MIR_shellKey_0
Selector - VRPTx:phasing_MIR_shellCategory/VRPTx:phasing_MIR_shell
Field(s) - @d_res_high, @d_res_low
-->
<!--
Key Constraint - phasing_averagingKey_0
Selector - VRPTx:phasing_averagingCategory/VRPTx:phasing_averaging
Field(s) - @entry_id
-->
<!--
Key Constraint - phasing_isomorphousKey_0
Selector - VRPTx:phasing_isomorphousCategory/VRPTx:phasing_isomorphous
Field(s) - @entry_id
-->
<!--
Key Constraint - phasing_setKey_0
Selector - VRPTx:phasing_setCategory/VRPTx:phasing_set
Field(s) - @id
-->
<!--
Key Reference Constraint - phasing_setKeyref_0_0_0_0
Selector - VRPTx:phasing_MAD_setCategory/VRPTx:phasing_MAD_set
Field(s) - @set_id
Refers to - VRPTx:phasing_setKey_0
-->
<!--
Key Reference Constraint - phasing_setKeyref_0_0_1_0
Selector - VRPTx:phasing_MIR_derCategory/VRPTx:phasing_MIR_der
Field(s) - VRPTx:der_set_id
Refers to - VRPTx:phasing_setKey_0
-->
<!--
Key Reference Constraint - phasing_setKeyref_0_0_2_0
Selector - VRPTx:phasing_MIR_der_reflnCategory/VRPTx:phasing_MIR_der_refln
Field(s) - @set_id
Refers to - VRPTx:phasing_setKey_0
-->
<!--
Key Reference Constraint - phasing_setKeyref_0_0_3_0
Selector - VRPTx:phasing_set_reflnCategory/VRPTx:phasing_set_refln
Field(s) - @set_id
Refers to - VRPTx:phasing_setKey_0
-->
<!--
Key Constraint - phasing_set_reflnKey_0
Selector - VRPTx:phasing_set_reflnCategory/VRPTx:phasing_set_refln
Field(s) - @index_h, @index_k, @index_l, @set_id
-->
<!--
Key Constraint - refineKey_0
Selector - VRPTx:refineCategory/VRPTx:refine
Field(s) - @entry_id, @pdbx_refine_id
-->
<!--
Key Constraint - refine_B_isoKey_0
Selector - VRPTx:refine_B_isoCategory/VRPTx:refine_B_iso
Field(s) - @class, @pdbx_refine_id
-->
<!--
Key Constraint - refine_analyzeKey_0
Selector - VRPTx:refine_analyzeCategory/VRPTx:refine_analyze
Field(s) - @entry_id, @pdbx_refine_id
-->
<!--
Key Constraint - refine_funct_minimizedKey_0
Selector - VRPTx:refine_funct_minimizedCategory/VRPTx:refine_funct_minimized
Field(s) - @pdbx_refine_id, @type
-->
<!--
Key Constraint - refine_histKey_0
Selector - VRPTx:refine_histCategory/VRPTx:refine_hist
Field(s) - @cycle_id, @pdbx_refine_id
-->
<!--
Key Constraint - refine_ls_classKey_0
Selector - VRPTx:refine_ls_classCategory/VRPTx:refine_ls_class
Field(s) - @code
-->
<!--
Key Constraint - refine_ls_restrKey_0
Selector - VRPTx:refine_ls_restrCategory/VRPTx:refine_ls_restr
Field(s) - @pdbx_refine_id, @type
-->
<!--
Key Constraint - refine_ls_restr_ncsKey_0
Selector - VRPTx:refine_ls_restr_ncsCategory/VRPTx:refine_ls_restr_ncs
Field(s) - @pdbx_ordinal
-->
<!--
Key Constraint - refine_ls_restr_typeKey_0
Selector - VRPTx:refine_ls_restr_typeCategory/VRPTx:refine_ls_restr_type
Field(s) - @type
-->
<!--
Key Constraint - refine_ls_shellKey_0
Selector - VRPTx:refine_ls_shellCategory/VRPTx:refine_ls_shell
Field(s) - @d_res_high, @pdbx_refine_id
-->
<!--
Key Constraint - refine_occupancyKey_0
Selector - VRPTx:refine_occupancyCategory/VRPTx:refine_occupancy
Field(s) - @class, @pdbx_refine_id
-->
<!--
Key Constraint - reflnKey_0
Selector - VRPTx:reflnCategory/VRPTx:refln
Field(s) - @index_h, @index_k, @index_l
-->
<!--
Key Constraint - refln_sys_absKey_0
Selector - VRPTx:refln_sys_absCategory/VRPTx:refln_sys_abs
Field(s) - @index_h, @index_k, @index_l
-->
<!--
Key Constraint - reflnsKey_0
Selector - VRPTx:reflnsCategory/VRPTx:reflns
Field(s) - @pdbx_ordinal
-->
<!--
Key Constraint - reflns_classKey_0
Selector - VRPTx:reflns_classCategory/VRPTx:reflns_class
Field(s) - @code
-->
<!--
Key Constraint - reflns_scaleKey_0
Selector - VRPTx:reflns_scaleCategory/VRPTx:reflns_scale
Field(s) - @group_code
-->
<!--
Key Constraint - reflns_shellKey_0
Selector - VRPTx:reflns_shellCategory/VRPTx:reflns_shell
Field(s) - @pdbx_ordinal
-->
<!--
Key Constraint - space_groupKey_0
Selector - VRPTx:space_groupCategory/VRPTx:space_group
Field(s) - @id
-->
<!--
Key Constraint - space_group_symopKey_0
Selector - VRPTx:space_group_symopCategory/VRPTx:space_group_symop
Field(s) - @id
-->
<!--
Key Constraint - structKey_0
Selector - VRPTx:structCategory/VRPTx:struct
Field(s) - @entry_id
-->
<!--
Key Constraint - struct_asymKey_0
Selector - VRPTx:struct_asymCategory/VRPTx:struct_asym
Field(s) - @id
-->
<!--
Uniqueness Constraint - struct_asymUnique_1
Selector - VRPTx:struct_asymCategory/VRPTx:struct_asym
Field(s) - VRPTx:entity_id, @id
-->
<!--
Key Reference Constraint - struct_asymKeyref_0_0_0_0
Selector - VRPTx:pdbx_coordinate_modelCategory/VRPTx:pdbx_coordinate_model
Field(s) - @asym_id
Refers to - VRPTx:struct_asymKey_0
-->
<!--
Key Reference Constraint - struct_asymKeyref_0_0_1_0
Selector - VRPTx:pdbx_sifts_unp_segmentsCategory/VRPTx:pdbx_sifts_unp_segments
Field(s) - @asym_id
Refers to - VRPTx:struct_asymKey_0
-->
<!--
Key Reference Constraint - struct_asymKeyref_0_0_2_0
Selector - VRPTx:pdbx_sifts_xref_dbCategory/VRPTx:pdbx_sifts_xref_db
Field(s) - @asym_id
Refers to - VRPTx:struct_asymKey_0
-->
<!--
Key Reference Constraint - struct_asymKeyref_0_0_3_0
Selector - VRPTx:pdbx_sifts_xref_db_segmentsCategory/VRPTx:pdbx_sifts_xref_db_segments
Field(s) - @asym_id
Refers to - VRPTx:struct_asymKey_0
-->
<!--
Key Reference Constraint - struct_asymKeyref_1_1_0_0
Selector - VRPTx:pdbx_poly_seq_schemeCategory/VRPTx:pdbx_poly_seq_scheme
Field(s) - @entity_id, @asym_id
Refers to - VRPTx:struct_asymUnique_1
-->
<!--
Key Constraint - struct_biolKey_0
Selector - VRPTx:struct_biolCategory/VRPTx:struct_biol
Field(s) - @id
-->
<!--
Key Reference Constraint - struct_biolKeyref_0_0_0_0
Selector - VRPTx:pdbx_entity_assemblyCategory/VRPTx:pdbx_entity_assembly
Field(s) - VRPTx:biol_id
Refers to - VRPTx:struct_biolKey_0
-->
<!--
Key Reference Constraint - struct_biolKeyref_0_0_1_0
Selector - VRPTx:struct_biol_viewCategory/VRPTx:struct_biol_view
Field(s) - @biol_id
Refers to - VRPTx:struct_biolKey_0
-->
<!--
Key Constraint - struct_biol_viewKey_0
Selector - VRPTx:struct_biol_viewCategory/VRPTx:struct_biol_view
Field(s) - @biol_id, @id
-->
<!--
Key Constraint - struct_confKey_0
Selector - VRPTx:struct_confCategory/VRPTx:struct_conf
Field(s) - @id
-->
<!--
Key Constraint - struct_conf_typeKey_0
Selector - VRPTx:struct_conf_typeCategory/VRPTx:struct_conf_type
Field(s) - @id
-->
<!--
Key Reference Constraint - struct_conf_typeKeyref_0_0_0_0
Selector - VRPTx:struct_confCategory/VRPTx:struct_conf
Field(s) - VRPTx:conf_type_id
Refers to - VRPTx:struct_conf_typeKey_0
-->
<!--
Key Constraint - struct_connKey_0
Selector - VRPTx:struct_connCategory/VRPTx:struct_conn
Field(s) - @id
-->
<!--
Key Constraint - struct_conn_typeKey_0
Selector - VRPTx:struct_conn_typeCategory/VRPTx:struct_conn_type
Field(s) - @id
-->
<!--
Key Constraint - struct_mon_detailsKey_0
Selector - VRPTx:struct_mon_detailsCategory/VRPTx:struct_mon_details
Field(s) - @entry_id
-->
<!--
Key Constraint - struct_mon_nuclKey_0
Selector - VRPTx:struct_mon_nuclCategory/VRPTx:struct_mon_nucl
Field(s) - @pdbx_id
-->
<!--
Key Constraint - struct_mon_protKey_0
Selector - VRPTx:struct_mon_protCategory/VRPTx:struct_mon_prot
Field(s) - @pdbx_id
-->
<!--
Key Constraint - struct_mon_prot_cisKey_0
Selector - VRPTx:struct_mon_prot_cisCategory/VRPTx:struct_mon_prot_cis
Field(s) - @pdbx_id
-->
<!--
Key Constraint - struct_ncs_domKey_0
Selector - VRPTx:struct_ncs_domCategory/VRPTx:struct_ncs_dom
Field(s) - @id, @pdbx_ens_id
-->
<!--
Key Reference Constraint - struct_ncs_domKeyref_1_0_0_0
Selector - VRPTx:struct_ncs_dom_limCategory/VRPTx:struct_ncs_dom_lim
Field(s) - @dom_id, @pdbx_ens_id
Refers to - VRPTx:struct_ncs_domKey_0
-->
<!--
Key Constraint - struct_ncs_dom_limKey_0
Selector - VRPTx:struct_ncs_dom_limCategory/VRPTx:struct_ncs_dom_lim
Field(s) - @dom_id, @pdbx_component_id, @pdbx_ens_id
-->
<!--
Key Constraint - struct_ncs_ensKey_0
Selector - VRPTx:struct_ncs_ensCategory/VRPTx:struct_ncs_ens
Field(s) - @id
-->
<!--
Key Reference Constraint - struct_ncs_ensKeyref_0_0_0_0
Selector - VRPTx:struct_ncs_domCategory/VRPTx:struct_ncs_dom
Field(s) - @pdbx_ens_id
Refers to - VRPTx:struct_ncs_ensKey_0
-->
<!--
Key Reference Constraint - struct_ncs_ensKeyref_0_0_1_0
Selector - VRPTx:struct_ncs_ens_genCategory/VRPTx:struct_ncs_ens_gen
Field(s) - @ens_id
Refers to - VRPTx:struct_ncs_ensKey_0
-->
<!--
Key Constraint - struct_ncs_ens_genKey_0
Selector - VRPTx:struct_ncs_ens_genCategory/VRPTx:struct_ncs_ens_gen
Field(s) - @dom_id_1, @dom_id_2, @ens_id, @oper_id
-->
<!--
Key Constraint - struct_ncs_operKey_0
Selector - VRPTx:struct_ncs_operCategory/VRPTx:struct_ncs_oper
Field(s) - @id
-->
<!--
Key Reference Constraint - struct_ncs_operKeyref_0_0_0_0
Selector - VRPTx:struct_ncs_ens_genCategory/VRPTx:struct_ncs_ens_gen
Field(s) - @oper_id
Refers to - VRPTx:struct_ncs_operKey_0
-->
<!--
Key Constraint - struct_refKey_0
Selector - VRPTx:struct_refCategory/VRPTx:struct_ref
Field(s) - @id
-->
<!--
Key Reference Constraint - struct_refKeyref_0_0_0_0
Selector - VRPTx:struct_ref_seqCategory/VRPTx:struct_ref_seq
Field(s) - VRPTx:ref_id
Refers to - VRPTx:struct_refKey_0
-->
<!--
Key Constraint - struct_ref_seqKey_0
Selector - VRPTx:struct_ref_seqCategory/VRPTx:struct_ref_seq
Field(s) - @align_id
-->
<!--
Key Reference Constraint - struct_ref_seqKeyref_0_0_0_0
Selector - VRPTx:struct_ref_seq_difCategory/VRPTx:struct_ref_seq_dif
Field(s) - VRPTx:align_id
Refers to - VRPTx:struct_ref_seqKey_0
-->
<!--
Key Constraint - struct_ref_seq_difKey_0
Selector - VRPTx:struct_ref_seq_difCategory/VRPTx:struct_ref_seq_dif
Field(s) - @pdbx_ordinal
-->
<!--
Key Constraint - struct_sheetKey_0
Selector - VRPTx:struct_sheetCategory/VRPTx:struct_sheet
Field(s) - @id
-->
<!--
Key Reference Constraint - struct_sheetKeyref_0_0_0_0
Selector - VRPTx:pdbx_struct_sheet_hbondCategory/VRPTx:pdbx_struct_sheet_hbond
Field(s) - @sheet_id
Refers to - VRPTx:struct_sheetKey_0
-->
<!--
Key Reference Constraint - struct_sheetKeyref_0_0_1_0
Selector - VRPTx:struct_sheet_hbondCategory/VRPTx:struct_sheet_hbond
Field(s) - @sheet_id
Refers to - VRPTx:struct_sheetKey_0
-->
<!--
Key Reference Constraint - struct_sheetKeyref_0_0_2_0
Selector - VRPTx:struct_sheet_orderCategory/VRPTx:struct_sheet_order
Field(s) - @sheet_id
Refers to - VRPTx:struct_sheetKey_0
-->
<!--
Key Reference Constraint - struct_sheetKeyref_0_0_3_0
Selector - VRPTx:struct_sheet_rangeCategory/VRPTx:struct_sheet_range
Field(s) - @sheet_id
Refers to - VRPTx:struct_sheetKey_0
-->
<!--
Key Reference Constraint - struct_sheetKeyref_0_0_4_0
Selector - VRPTx:struct_sheet_topologyCategory/VRPTx:struct_sheet_topology
Field(s) - @sheet_id
Refers to - VRPTx:struct_sheetKey_0
-->
<!--
Key Constraint - struct_sheet_hbondKey_0
Selector - VRPTx:struct_sheet_hbondCategory/VRPTx:struct_sheet_hbond
Field(s) - @range_id_1, @range_id_2, @sheet_id
-->
<!--
Key Constraint - struct_sheet_orderKey_0
Selector - VRPTx:struct_sheet_orderCategory/VRPTx:struct_sheet_order
Field(s) - @range_id_1, @range_id_2, @sheet_id
-->
<!--
Key Constraint - struct_sheet_rangeKey_0
Selector - VRPTx:struct_sheet_rangeCategory/VRPTx:struct_sheet_range
Field(s) - @id, @sheet_id
-->
<!--
Key Constraint - struct_sheet_topologyKey_0
Selector - VRPTx:struct_sheet_topologyCategory/VRPTx:struct_sheet_topology
Field(s) - @range_id_1, @range_id_2, @sheet_id
-->
<!--
Key Constraint - struct_siteKey_0
Selector - VRPTx:struct_siteCategory/VRPTx:struct_site
Field(s) - @id
-->
<!--
Key Reference Constraint - struct_siteKeyref_0_0_0_0
Selector - VRPTx:struct_site_genCategory/VRPTx:struct_site_gen
Field(s) - @site_id
Refers to - VRPTx:struct_siteKey_0
-->
<!--
Key Reference Constraint - struct_siteKeyref_0_0_1_0
Selector - VRPTx:struct_site_viewCategory/VRPTx:struct_site_view
Field(s) - VRPTx:site_id
Refers to - VRPTx:struct_siteKey_0
-->
<!--
Key Constraint - struct_site_genKey_0
Selector - VRPTx:struct_site_genCategory/VRPTx:struct_site_gen
Field(s) - @id, @site_id
-->
<!--
Key Constraint - struct_site_viewKey_0
Selector - VRPTx:struct_site_viewCategory/VRPTx:struct_site_view
Field(s) - @id
-->
<!--
Key Constraint - symmetryKey_0
Selector - VRPTx:symmetryCategory/VRPTx:symmetry
Field(s) - @entry_id
-->
<!--
Key Constraint - symmetry_equivKey_0
Selector - VRPTx:symmetry_equivCategory/VRPTx:symmetry_equiv
Field(s) - @id
-->

Start All [1]
<VRPTx:diffrnCategory> VRPTx:diffrnType </VRPTx:diffrnCategory> [0..1]
<VRPTx:diffrn_attenuatorCategory> VRPTx:diffrn_attenuatorType </VRPTx:diffrn_attenuatorCategory> [0..1]
<VRPTx:diffrn_detectorCategory> VRPTx:diffrn_detectorType </VRPTx:diffrn_detectorCategory> [0..1]
<VRPTx:diffrn_measurementCategory> VRPTx:diffrn_measurementType </VRPTx:diffrn_measurementCategory> [0..1]
<VRPTx:diffrn_orient_matrixCategory> VRPTx:diffrn_orient_matrixType </VRPTx:diffrn_orient_matrixCategory> [0..1]
<VRPTx:diffrn_orient_reflnCategory> VRPTx:diffrn_orient_reflnType </VRPTx:diffrn_orient_reflnCategory> [0..1]
<VRPTx:diffrn_radiationCategory> VRPTx:diffrn_radiationType </VRPTx:diffrn_radiationCategory> [0..1]
<VRPTx:diffrn_radiation_wavelengthCategory> VRPTx:diffrn_radiation_wavelengthType </VRPTx:diffrn_radiation_wavelengthCategory> [0..1]
<VRPTx:diffrn_reflnCategory> VRPTx:diffrn_reflnType </VRPTx:diffrn_reflnCategory> [0..1]
<VRPTx:diffrn_reflnsCategory> VRPTx:diffrn_reflnsType </VRPTx:diffrn_reflnsCategory> [0..1]
<VRPTx:diffrn_reflns_classCategory> VRPTx:diffrn_reflns_classType </VRPTx:diffrn_reflns_classCategory> [0..1]
<VRPTx:diffrn_scale_groupCategory> VRPTx:diffrn_scale_groupType </VRPTx:diffrn_scale_groupCategory> [0..1]
<VRPTx:diffrn_sourceCategory> VRPTx:diffrn_sourceType </VRPTx:diffrn_sourceCategory> [0..1]
<VRPTx:diffrn_standard_reflnCategory> VRPTx:diffrn_standard_reflnType </VRPTx:diffrn_standard_reflnCategory> [0..1]
<VRPTx:diffrn_standardsCategory> VRPTx:diffrn_standardsType </VRPTx:diffrn_standardsCategory> [0..1]
<VRPTx:em_2d_crystal_entityCategory> VRPTx:em_2d_crystal_entityType </VRPTx:em_2d_crystal_entityCategory> [0..1]
<VRPTx:em_3d_crystal_entityCategory> VRPTx:em_3d_crystal_entityType </VRPTx:em_3d_crystal_entityCategory> [0..1]
<VRPTx:em_3d_fittingCategory> VRPTx:em_3d_fittingType </VRPTx:em_3d_fittingCategory> [0..1]
<VRPTx:em_3d_fitting_listCategory> VRPTx:em_3d_fitting_listType </VRPTx:em_3d_fitting_listCategory> [0..1]
<VRPTx:em_3d_reconstructionCategory> VRPTx:em_3d_reconstructionType </VRPTx:em_3d_reconstructionCategory> [0..1]
<VRPTx:em_adminCategory> VRPTx:em_adminType </VRPTx:em_adminCategory> [0..1]
<VRPTx:em_bufferCategory> VRPTx:em_bufferType </VRPTx:em_bufferCategory> [0..1]
<VRPTx:em_buffer_componentCategory> VRPTx:em_buffer_componentType </VRPTx:em_buffer_componentCategory> [0..1]
<VRPTx:em_crystal_formationCategory> VRPTx:em_crystal_formationType </VRPTx:em_crystal_formationCategory> [0..1]
<VRPTx:em_ctf_correctionCategory> VRPTx:em_ctf_correctionType </VRPTx:em_ctf_correctionCategory> [0..1]
<VRPTx:em_diffractionCategory> VRPTx:em_diffractionType </VRPTx:em_diffractionCategory> [0..1]
<VRPTx:em_diffraction_shellCategory> VRPTx:em_diffraction_shellType </VRPTx:em_diffraction_shellCategory> [0..1]
<VRPTx:em_diffraction_statsCategory> VRPTx:em_diffraction_statsType </VRPTx:em_diffraction_statsCategory> [0..1]
<VRPTx:em_embeddingCategory> VRPTx:em_embeddingType </VRPTx:em_embeddingCategory> [0..1]
<VRPTx:em_entity_assemblyCategory> VRPTx:em_entity_assemblyType </VRPTx:em_entity_assemblyCategory> [0..1]
<VRPTx:em_entity_assembly_molwtCategory> VRPTx:em_entity_assembly_molwtType </VRPTx:em_entity_assembly_molwtCategory> [0..1]
<VRPTx:em_entity_assembly_naturalsourceCategory> VRPTx:em_entity_assembly_naturalsourceType </VRPTx:em_entity_assembly_naturalsourceCategory> [0..1]
<VRPTx:em_entity_assembly_recombinantCategory> VRPTx:em_entity_assembly_recombinantType </VRPTx:em_entity_assembly_recombinantCategory> [0..1]
<VRPTx:em_entity_assembly_syntheticCategory> VRPTx:em_entity_assembly_syntheticType </VRPTx:em_entity_assembly_syntheticCategory> [0..1]
<VRPTx:em_experimentCategory> VRPTx:em_experimentType </VRPTx:em_experimentCategory> [0..1]
<VRPTx:em_helical_entityCategory> VRPTx:em_helical_entityType </VRPTx:em_helical_entityCategory> [0..1]
<VRPTx:em_image_processingCategory> VRPTx:em_image_processingType </VRPTx:em_image_processingCategory> [0..1]
<VRPTx:em_image_recordingCategory> VRPTx:em_image_recordingType </VRPTx:em_image_recordingCategory> [0..1]
<VRPTx:em_image_scansCategory> VRPTx:em_image_scansType </VRPTx:em_image_scansCategory> [0..1]
<VRPTx:em_imagingCategory> VRPTx:em_imagingType </VRPTx:em_imagingCategory> [0..1]
<VRPTx:em_imaging_opticsCategory> VRPTx:em_imaging_opticsType </VRPTx:em_imaging_opticsCategory> [0..1]
<VRPTx:em_particle_selectionCategory> VRPTx:em_particle_selectionType </VRPTx:em_particle_selectionCategory> [0..1]
<VRPTx:em_single_particle_entityCategory> VRPTx:em_single_particle_entityType </VRPTx:em_single_particle_entityCategory> [0..1]
<VRPTx:em_softwareCategory> VRPTx:em_softwareType </VRPTx:em_softwareCategory> [0..1]
<VRPTx:em_specimenCategory> VRPTx:em_specimenType </VRPTx:em_specimenCategory> [0..1]
<VRPTx:em_stainingCategory> VRPTx:em_stainingType </VRPTx:em_stainingCategory> [0..1]
<VRPTx:em_virus_entityCategory> VRPTx:em_virus_entityType </VRPTx:em_virus_entityCategory> [0..1]
<VRPTx:em_virus_natural_hostCategory> VRPTx:em_virus_natural_hostType </VRPTx:em_virus_natural_hostCategory> [0..1]
<VRPTx:em_virus_shellCategory> VRPTx:em_virus_shellType </VRPTx:em_virus_shellCategory> [0..1]
<VRPTx:em_virus_syntheticCategory> VRPTx:em_virus_syntheticType </VRPTx:em_virus_syntheticCategory> [0..1]
<VRPTx:em_vitrificationCategory> VRPTx:em_vitrificationType </VRPTx:em_vitrificationCategory> [0..1]
<VRPTx:em_volume_selectionCategory> VRPTx:em_volume_selectionType </VRPTx:em_volume_selectionCategory> [0..1]
<VRPTx:entityCategory> VRPTx:entityType </VRPTx:entityCategory> [0..1]
<VRPTx:entity_name_comCategory> VRPTx:entity_name_comType </VRPTx:entity_name_comCategory> [0..1]
<VRPTx:entity_name_sysCategory> VRPTx:entity_name_sysType </VRPTx:entity_name_sysCategory> [0..1]
<VRPTx:entity_polyCategory> VRPTx:entity_polyType </VRPTx:entity_polyCategory> [0..1]
<VRPTx:entity_poly_seqCategory> VRPTx:entity_poly_seqType </VRPTx:entity_poly_seqCategory> [0..1]
<VRPTx:entryCategory> VRPTx:entryType </VRPTx:entryCategory> [0..1]
<VRPTx:entry_linkCategory> VRPTx:entry_linkType </VRPTx:entry_linkCategory> [0..1]
<VRPTx:exptlCategory> VRPTx:exptlType </VRPTx:exptlCategory> [0..1]
<VRPTx:ndb_struct_conf_naCategory> VRPTx:ndb_struct_conf_naType </VRPTx:ndb_struct_conf_naCategory> [0..1]
<VRPTx:ndb_struct_na_base_pairCategory> VRPTx:ndb_struct_na_base_pairType </VRPTx:ndb_struct_na_base_pairCategory> [0..1]
<VRPTx:ndb_struct_na_base_pair_stepCategory> VRPTx:ndb_struct_na_base_pair_stepType </VRPTx:ndb_struct_na_base_pair_stepCategory> [0..1]
<VRPTx:pdbx_audit_authorCategory> VRPTx:pdbx_audit_authorType </VRPTx:pdbx_audit_authorCategory> [0..1]
<VRPTx:pdbx_audit_revision_categoryCategory> VRPTx:pdbx_audit_revision_categoryType </VRPTx:pdbx_audit_revision_categoryCategory> [0..1]
<VRPTx:pdbx_audit_revision_detailsCategory> VRPTx:pdbx_audit_revision_detailsType </VRPTx:pdbx_audit_revision_detailsCategory> [0..1]
<VRPTx:pdbx_audit_revision_groupCategory> VRPTx:pdbx_audit_revision_groupType </VRPTx:pdbx_audit_revision_groupCategory> [0..1]
<VRPTx:pdbx_audit_revision_historyCategory> VRPTx:pdbx_audit_revision_historyType </VRPTx:pdbx_audit_revision_historyCategory> [0..1]
<VRPTx:pdbx_audit_revision_itemCategory> VRPTx:pdbx_audit_revision_itemType </VRPTx:pdbx_audit_revision_itemCategory> [0..1]
<VRPTx:pdbx_bond_distance_limitsCategory> VRPTx:pdbx_bond_distance_limitsType </VRPTx:pdbx_bond_distance_limitsCategory> [0..1]
<VRPTx:pdbx_branch_schemeCategory> VRPTx:pdbx_branch_schemeType </VRPTx:pdbx_branch_schemeCategory> [0..1]
<VRPTx:pdbx_coordinate_modelCategory> VRPTx:pdbx_coordinate_modelType </VRPTx:pdbx_coordinate_modelCategory> [0..1]
<VRPTx:pdbx_database_relatedCategory> VRPTx:pdbx_database_relatedType </VRPTx:pdbx_database_relatedCategory> [0..1]
<VRPTx:pdbx_database_statusCategory> VRPTx:pdbx_database_statusType </VRPTx:pdbx_database_statusCategory> [0..1]
<VRPTx:pdbx_dcc_densityCategory> VRPTx:pdbx_dcc_densityType </VRPTx:pdbx_dcc_densityCategory> [0..1]
<VRPTx:pdbx_dcc_density_corrCategory> VRPTx:pdbx_dcc_density_corrType </VRPTx:pdbx_dcc_density_corrCategory> [0..1]
<VRPTx:pdbx_dcc_entity_geometryCategory> VRPTx:pdbx_dcc_entity_geometryType </VRPTx:pdbx_dcc_entity_geometryCategory> [0..1]
<VRPTx:pdbx_dcc_geometryCategory> VRPTx:pdbx_dcc_geometryType </VRPTx:pdbx_dcc_geometryCategory> [0..1]
<VRPTx:pdbx_dcc_mapCategory> VRPTx:pdbx_dcc_mapType </VRPTx:pdbx_dcc_mapCategory> [0..1]
<VRPTx:pdbx_dcc_map_overallCategory> VRPTx:pdbx_dcc_map_overallType </VRPTx:pdbx_dcc_map_overallCategory> [0..1]
<VRPTx:pdbx_dcc_mapmanCategory> VRPTx:pdbx_dcc_mapmanType </VRPTx:pdbx_dcc_mapmanCategory> [0..1]
<VRPTx:pdbx_dcc_mon_geometryCategory> VRPTx:pdbx_dcc_mon_geometryType </VRPTx:pdbx_dcc_mon_geometryCategory> [0..1]
<VRPTx:pdbx_dcc_rscc_mapmanCategory> VRPTx:pdbx_dcc_rscc_mapmanType </VRPTx:pdbx_dcc_rscc_mapmanCategory> [0..1]
<VRPTx:pdbx_dcc_rscc_mapman_overallCategory> VRPTx:pdbx_dcc_rscc_mapman_overallType </VRPTx:pdbx_dcc_rscc_mapman_overallCategory> [0..1]
<VRPTx:pdbx_diffrn_reflns_shellCategory> VRPTx:pdbx_diffrn_reflns_shellType </VRPTx:pdbx_diffrn_reflns_shellCategory> [0..1]
<VRPTx:pdbx_distant_solvent_atomsCategory> VRPTx:pdbx_distant_solvent_atomsType </VRPTx:pdbx_distant_solvent_atomsCategory> [0..1]
<VRPTx:pdbx_domainCategory> VRPTx:pdbx_domainType </VRPTx:pdbx_domainCategory> [0..1]
<VRPTx:pdbx_domain_rangeCategory> VRPTx:pdbx_domain_rangeType </VRPTx:pdbx_domain_rangeCategory> [0..1]
<VRPTx:pdbx_em_atom_inclusionCategory> VRPTx:pdbx_em_atom_inclusionType </VRPTx:pdbx_em_atom_inclusionCategory> [0..1]
<VRPTx:pdbx_em_atom_inclusion_markerCategory> VRPTx:pdbx_em_atom_inclusion_markerType </VRPTx:pdbx_em_atom_inclusion_markerCategory> [0..1]
<VRPTx:pdbx_em_density_distributionCategory> VRPTx:pdbx_em_density_distributionType </VRPTx:pdbx_em_density_distributionCategory> [0..1]
<VRPTx:pdbx_em_density_distribution_markerCategory> VRPTx:pdbx_em_density_distribution_markerType </VRPTx:pdbx_em_density_distribution_markerCategory> [0..1]
<VRPTx:pdbx_em_fsc_curveCategory> VRPTx:pdbx_em_fsc_curveType </VRPTx:pdbx_em_fsc_curveCategory> [0..1]
<VRPTx:pdbx_em_fsc_curve_markerCategory> VRPTx:pdbx_em_fsc_curve_markerType </VRPTx:pdbx_em_fsc_curve_markerCategory> [0..1]
<VRPTx:pdbx_em_fsc_cutoff_curveCategory> VRPTx:pdbx_em_fsc_cutoff_curveType </VRPTx:pdbx_em_fsc_cutoff_curveCategory> [0..1]
<VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory> VRPTx:pdbx_em_fsc_cutoff_curve_markerType </VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory> [0..1]
<VRPTx:pdbx_em_fsc_resolutionCategory> VRPTx:pdbx_em_fsc_resolutionType </VRPTx:pdbx_em_fsc_resolutionCategory> [0..1]
<VRPTx:pdbx_em_rapsCategory> VRPTx:pdbx_em_rapsType </VRPTx:pdbx_em_rapsCategory> [0..1]
<VRPTx:pdbx_em_raps_markerCategory> VRPTx:pdbx_em_raps_markerType </VRPTx:pdbx_em_raps_markerCategory> [0..1]
<VRPTx:pdbx_em_raw_rapsCategory> VRPTx:pdbx_em_raw_rapsType </VRPTx:pdbx_em_raw_rapsCategory> [0..1]
<VRPTx:pdbx_em_raw_raps_markerCategory> VRPTx:pdbx_em_raw_raps_markerType </VRPTx:pdbx_em_raw_raps_markerCategory> [0..1]
<VRPTx:pdbx_em_validate_map_modelCategory> VRPTx:pdbx_em_validate_map_modelType </VRPTx:pdbx_em_validate_map_modelCategory> [0..1]
<VRPTx:pdbx_em_validate_map_model_entityCategory> VRPTx:pdbx_em_validate_map_model_entityType </VRPTx:pdbx_em_validate_map_model_entityCategory> [0..1]
<VRPTx:pdbx_em_validate_map_model_overallCategory> VRPTx:pdbx_em_validate_map_model_overallType </VRPTx:pdbx_em_validate_map_model_overallCategory> [0..1]
<VRPTx:pdbx_em_volume_estimateCategory> VRPTx:pdbx_em_volume_estimateType </VRPTx:pdbx_em_volume_estimateCategory> [0..1]
<VRPTx:pdbx_em_volume_estimate_markerCategory> VRPTx:pdbx_em_volume_estimate_markerType </VRPTx:pdbx_em_volume_estimate_markerCategory> [0..1]
<VRPTx:pdbx_entity_assemblyCategory> VRPTx:pdbx_entity_assemblyType </VRPTx:pdbx_entity_assemblyCategory> [0..1]
<VRPTx:pdbx_entity_branchCategory> VRPTx:pdbx_entity_branchType </VRPTx:pdbx_entity_branchCategory> [0..1]
<VRPTx:pdbx_entity_branch_descriptorCategory> VRPTx:pdbx_entity_branch_descriptorType </VRPTx:pdbx_entity_branch_descriptorCategory> [0..1]
<VRPTx:pdbx_entity_branch_linkCategory> VRPTx:pdbx_entity_branch_linkType </VRPTx:pdbx_entity_branch_linkCategory> [0..1]
<VRPTx:pdbx_entity_branch_listCategory> VRPTx:pdbx_entity_branch_listType </VRPTx:pdbx_entity_branch_listCategory> [0..1]
<VRPTx:pdbx_entity_descriptorCategory> VRPTx:pdbx_entity_descriptorType </VRPTx:pdbx_entity_descriptorCategory> [0..1]
<VRPTx:pdbx_entity_nonpolyCategory> VRPTx:pdbx_entity_nonpolyType </VRPTx:pdbx_entity_nonpolyCategory> [0..1]
<VRPTx:pdbx_entity_poly_comp_link_listCategory> VRPTx:pdbx_entity_poly_comp_link_listType </VRPTx:pdbx_entity_poly_comp_link_listCategory> [0..1]
<VRPTx:pdbx_entry_detailsCategory> VRPTx:pdbx_entry_detailsType </VRPTx:pdbx_entry_detailsCategory> [0..1]
<VRPTx:pdbx_helical_symmetryCategory> VRPTx:pdbx_helical_symmetryType </VRPTx:pdbx_helical_symmetryCategory> [0..1]
<VRPTx:pdbx_missing_nmr_star_itemCategory> VRPTx:pdbx_missing_nmr_star_itemType </VRPTx:pdbx_missing_nmr_star_itemCategory> [0..1]
<VRPTx:pdbx_nmr_assigned_chem_shift_listCategory> VRPTx:pdbx_nmr_assigned_chem_shift_listType </VRPTx:pdbx_nmr_assigned_chem_shift_listCategory> [0..1]
<VRPTx:pdbx_nmr_chem_shift_annotationCategory> VRPTx:pdbx_nmr_chem_shift_annotationType </VRPTx:pdbx_nmr_chem_shift_annotationCategory> [0..1]
<VRPTx:pdbx_nmr_chem_shift_completenessCategory> VRPTx:pdbx_nmr_chem_shift_completenessType </VRPTx:pdbx_nmr_chem_shift_completenessCategory> [0..1]
<VRPTx:pdbx_nmr_chem_shift_re_offsetCategory> VRPTx:pdbx_nmr_chem_shift_re_offsetType </VRPTx:pdbx_nmr_chem_shift_re_offsetCategory> [0..1]
<VRPTx:pdbx_nmr_constraintsCategory> VRPTx:pdbx_nmr_constraintsType </VRPTx:pdbx_nmr_constraintsCategory> [0..1]
<VRPTx:pdbx_nmr_detailsCategory> VRPTx:pdbx_nmr_detailsType </VRPTx:pdbx_nmr_detailsCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violationCategory> VRPTx:pdbx_nmr_dihedral_angle_violationType </VRPTx:pdbx_nmr_dihedral_angle_violationCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violation_ensembleCategory> VRPTx:pdbx_nmr_dihedral_angle_violation_ensembleType </VRPTx:pdbx_nmr_dihedral_angle_violation_ensembleCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violation_modelCategory> VRPTx:pdbx_nmr_dihedral_angle_violation_modelType </VRPTx:pdbx_nmr_dihedral_angle_violation_modelCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violation_pluralCategory> VRPTx:pdbx_nmr_dihedral_angle_violation_pluralType </VRPTx:pdbx_nmr_dihedral_angle_violation_pluralCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violation_summaryCategory> VRPTx:pdbx_nmr_dihedral_angle_violation_summaryType </VRPTx:pdbx_nmr_dihedral_angle_violation_summaryCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violationCategory> VRPTx:pdbx_nmr_distance_violationType </VRPTx:pdbx_nmr_distance_violationCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violation_ensembleCategory> VRPTx:pdbx_nmr_distance_violation_ensembleType </VRPTx:pdbx_nmr_distance_violation_ensembleCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violation_modelCategory> VRPTx:pdbx_nmr_distance_violation_modelType </VRPTx:pdbx_nmr_distance_violation_modelCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violation_pluralCategory> VRPTx:pdbx_nmr_distance_violation_pluralType </VRPTx:pdbx_nmr_distance_violation_pluralCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violation_summaryCategory> VRPTx:pdbx_nmr_distance_violation_summaryType </VRPTx:pdbx_nmr_distance_violation_summaryCategory> [0..1]
<VRPTx:pdbx_nmr_ensembleCategory> VRPTx:pdbx_nmr_ensembleType </VRPTx:pdbx_nmr_ensembleCategory> [0..1]
<VRPTx:pdbx_nmr_ensemble_rmsCategory> VRPTx:pdbx_nmr_ensemble_rmsType </VRPTx:pdbx_nmr_ensemble_rmsCategory> [0..1]
<VRPTx:pdbx_nmr_exptlCategory> VRPTx:pdbx_nmr_exptlType </VRPTx:pdbx_nmr_exptlCategory> [0..1]
<VRPTx:pdbx_nmr_exptl_sampleCategory> VRPTx:pdbx_nmr_exptl_sampleType </VRPTx:pdbx_nmr_exptl_sampleCategory> [0..1]
<VRPTx:pdbx_nmr_exptl_sample_conditionsCategory> VRPTx:pdbx_nmr_exptl_sample_conditionsType </VRPTx:pdbx_nmr_exptl_sample_conditionsCategory> [0..1]
<VRPTx:pdbx_nmr_force_constantsCategory> VRPTx:pdbx_nmr_force_constantsType </VRPTx:pdbx_nmr_force_constantsCategory> [0..1]
<VRPTx:pdbx_nmr_refineCategory> VRPTx:pdbx_nmr_refineType </VRPTx:pdbx_nmr_refineCategory> [0..1]
<VRPTx:pdbx_nmr_representativeCategory> VRPTx:pdbx_nmr_representativeType </VRPTx:pdbx_nmr_representativeCategory> [0..1]
<VRPTx:pdbx_nmr_restraint_listCategory> VRPTx:pdbx_nmr_restraint_listType </VRPTx:pdbx_nmr_restraint_listCategory> [0..1]
<VRPTx:pdbx_nmr_restraint_summaryCategory> VRPTx:pdbx_nmr_restraint_summaryType </VRPTx:pdbx_nmr_restraint_summaryCategory> [0..1]
<VRPTx:pdbx_nmr_restraint_violationCategory> VRPTx:pdbx_nmr_restraint_violationType </VRPTx:pdbx_nmr_restraint_violationCategory> [0..1]
<VRPTx:pdbx_nmr_softwareCategory> VRPTx:pdbx_nmr_softwareType </VRPTx:pdbx_nmr_softwareCategory> [0..1]
<VRPTx:pdbx_nmr_spectrometerCategory> VRPTx:pdbx_nmr_spectrometerType </VRPTx:pdbx_nmr_spectrometerCategory> [0..1]
<VRPTx:pdbx_nmr_unmapped_chem_shiftCategory> VRPTx:pdbx_nmr_unmapped_chem_shiftType </VRPTx:pdbx_nmr_unmapped_chem_shiftCategory> [0..1]
<VRPTx:pdbx_nmr_unparsed_chem_shiftCategory> VRPTx:pdbx_nmr_unparsed_chem_shiftType </VRPTx:pdbx_nmr_unparsed_chem_shiftCategory> [0..1]
<VRPTx:pdbx_nonpoly_schemeCategory> VRPTx:pdbx_nonpoly_schemeType </VRPTx:pdbx_nonpoly_schemeCategory> [0..1]
<VRPTx:pdbx_percentile_conditionsCategory> VRPTx:pdbx_percentile_conditionsType </VRPTx:pdbx_percentile_conditionsCategory> [0..1]
<VRPTx:pdbx_percentile_entity_viewCategory> VRPTx:pdbx_percentile_entity_viewType </VRPTx:pdbx_percentile_entity_viewCategory> [0..1]
<VRPTx:pdbx_percentile_listCategory> VRPTx:pdbx_percentile_listType </VRPTx:pdbx_percentile_listCategory> [0..1]
<VRPTx:pdbx_percentile_viewCategory> VRPTx:pdbx_percentile_viewType </VRPTx:pdbx_percentile_viewCategory> [0..1]
<VRPTx:pdbx_phasing_MAD_setCategory> VRPTx:pdbx_phasing_MAD_setType </VRPTx:pdbx_phasing_MAD_setCategory> [0..1]
<VRPTx:pdbx_phasing_MAD_set_shellCategory> VRPTx:pdbx_phasing_MAD_set_shellType </VRPTx:pdbx_phasing_MAD_set_shellCategory> [0..1]
<VRPTx:pdbx_phasing_MAD_set_siteCategory> VRPTx:pdbx_phasing_MAD_set_siteType </VRPTx:pdbx_phasing_MAD_set_siteCategory> [0..1]
<VRPTx:pdbx_phasing_MAD_shellCategory> VRPTx:pdbx_phasing_MAD_shellType </VRPTx:pdbx_phasing_MAD_shellCategory> [0..1]
<VRPTx:pdbx_phasing_MRCategory> VRPTx:pdbx_phasing_MRType </VRPTx:pdbx_phasing_MRCategory> [0..1]
<VRPTx:pdbx_phasing_dmCategory> VRPTx:pdbx_phasing_dmType </VRPTx:pdbx_phasing_dmCategory> [0..1]
<VRPTx:pdbx_phasing_dm_shellCategory> VRPTx:pdbx_phasing_dm_shellType </VRPTx:pdbx_phasing_dm_shellCategory> [0..1]
<VRPTx:pdbx_point_symmetryCategory> VRPTx:pdbx_point_symmetryType </VRPTx:pdbx_point_symmetryCategory> [0..1]
<VRPTx:pdbx_poly_seq_schemeCategory> VRPTx:pdbx_poly_seq_schemeType </VRPTx:pdbx_poly_seq_schemeCategory> [0..1]
<VRPTx:pdbx_re_refinementCategory> VRPTx:pdbx_re_refinementType </VRPTx:pdbx_re_refinementCategory> [0..1]
<VRPTx:pdbx_refineCategory> VRPTx:pdbx_refineType </VRPTx:pdbx_refineCategory> [0..1]
<VRPTx:pdbx_refine_componentCategory> VRPTx:pdbx_refine_componentType </VRPTx:pdbx_refine_componentCategory> [0..1]
<VRPTx:pdbx_refine_tlsCategory> VRPTx:pdbx_refine_tlsType </VRPTx:pdbx_refine_tlsCategory> [0..1]
<VRPTx:pdbx_refine_tls_groupCategory> VRPTx:pdbx_refine_tls_groupType </VRPTx:pdbx_refine_tls_groupCategory> [0..1]
<VRPTx:pdbx_refln_signal_binningCategory> VRPTx:pdbx_refln_signal_binningType </VRPTx:pdbx_refln_signal_binningCategory> [0..1]
<VRPTx:pdbx_reflns_twinCategory> VRPTx:pdbx_reflns_twinType </VRPTx:pdbx_reflns_twinCategory> [0..1]
<VRPTx:pdbx_sequence_rangeCategory> VRPTx:pdbx_sequence_rangeType </VRPTx:pdbx_sequence_rangeCategory> [0..1]
<VRPTx:pdbx_sifts_unp_segmentsCategory> VRPTx:pdbx_sifts_unp_segmentsType </VRPTx:pdbx_sifts_unp_segmentsCategory> [0..1]
<VRPTx:pdbx_sifts_xref_dbCategory> VRPTx:pdbx_sifts_xref_dbType </VRPTx:pdbx_sifts_xref_dbCategory> [0..1]
<VRPTx:pdbx_sifts_xref_db_segmentsCategory> VRPTx:pdbx_sifts_xref_db_segmentsType </VRPTx:pdbx_sifts_xref_db_segmentsCategory> [0..1]
<VRPTx:pdbx_soln_scatterCategory> VRPTx:pdbx_soln_scatterType </VRPTx:pdbx_soln_scatterCategory> [0..1]
<VRPTx:pdbx_soln_scatter_modelCategory> VRPTx:pdbx_soln_scatter_modelType </VRPTx:pdbx_soln_scatter_modelCategory> [0..1]
<VRPTx:pdbx_struct_assemblyCategory> VRPTx:pdbx_struct_assemblyType </VRPTx:pdbx_struct_assemblyCategory> [0..1]
<VRPTx:pdbx_struct_assembly_genCategory> VRPTx:pdbx_struct_assembly_genType </VRPTx:pdbx_struct_assembly_genCategory> [0..1]
<VRPTx:pdbx_struct_assembly_propCategory> VRPTx:pdbx_struct_assembly_propType </VRPTx:pdbx_struct_assembly_propCategory> [0..1]
<VRPTx:pdbx_struct_asym_genCategory> VRPTx:pdbx_struct_asym_genType </VRPTx:pdbx_struct_asym_genCategory> [0..1]
<VRPTx:pdbx_struct_chem_comp_diagnosticsCategory> VRPTx:pdbx_struct_chem_comp_diagnosticsType </VRPTx:pdbx_struct_chem_comp_diagnosticsCategory> [0..1]
<VRPTx:pdbx_struct_conn_angleCategory> VRPTx:pdbx_struct_conn_angleType </VRPTx:pdbx_struct_conn_angleCategory> [0..1]
<VRPTx:pdbx_struct_entity_instCategory> VRPTx:pdbx_struct_entity_instType </VRPTx:pdbx_struct_entity_instCategory> [0..1]
<VRPTx:pdbx_struct_group_component_rangeCategory> VRPTx:pdbx_struct_group_component_rangeType </VRPTx:pdbx_struct_group_component_rangeCategory> [0..1]
<VRPTx:pdbx_struct_group_componentsCategory> VRPTx:pdbx_struct_group_componentsType </VRPTx:pdbx_struct_group_componentsCategory> [0..1]
<VRPTx:pdbx_struct_group_listCategory> VRPTx:pdbx_struct_group_listType </VRPTx:pdbx_struct_group_listCategory> [0..1]
<VRPTx:pdbx_struct_infoCategory> VRPTx:pdbx_struct_infoType </VRPTx:pdbx_struct_infoCategory> [0..1]
<VRPTx:pdbx_struct_legacy_oper_listCategory> VRPTx:pdbx_struct_legacy_oper_listType </VRPTx:pdbx_struct_legacy_oper_listCategory> [0..1]
<VRPTx:pdbx_struct_mod_residueCategory> VRPTx:pdbx_struct_mod_residueType </VRPTx:pdbx_struct_mod_residueCategory> [0..1]
<VRPTx:pdbx_struct_msym_genCategory> VRPTx:pdbx_struct_msym_genType </VRPTx:pdbx_struct_msym_genCategory> [0..1]
<VRPTx:pdbx_struct_nmr_ens_clustCategory> VRPTx:pdbx_struct_nmr_ens_clustType </VRPTx:pdbx_struct_nmr_ens_clustCategory> [0..1]
<VRPTx:pdbx_struct_nmr_ens_clust_genCategory> VRPTx:pdbx_struct_nmr_ens_clust_genType </VRPTx:pdbx_struct_nmr_ens_clust_genCategory> [0..1]
<VRPTx:pdbx_struct_nmr_ens_domCategory> VRPTx:pdbx_struct_nmr_ens_domType </VRPTx:pdbx_struct_nmr_ens_domCategory> [0..1]
<VRPTx:pdbx_struct_nmr_ens_dom_limCategory> VRPTx:pdbx_struct_nmr_ens_dom_limType </VRPTx:pdbx_struct_nmr_ens_dom_limCategory> [0..1]
<VRPTx:pdbx_struct_oper_listCategory> VRPTx:pdbx_struct_oper_listType </VRPTx:pdbx_struct_oper_listCategory> [0..1]
<VRPTx:pdbx_struct_ref_seq_deletionCategory> VRPTx:pdbx_struct_ref_seq_deletionType </VRPTx:pdbx_struct_ref_seq_deletionCategory> [0..1]
<VRPTx:pdbx_struct_ref_seq_insertionCategory> VRPTx:pdbx_struct_ref_seq_insertionType </VRPTx:pdbx_struct_ref_seq_insertionCategory> [0..1]
<VRPTx:pdbx_struct_sheet_hbondCategory> VRPTx:pdbx_struct_sheet_hbondType </VRPTx:pdbx_struct_sheet_hbondCategory> [0..1]
<VRPTx:pdbx_struct_special_symmetryCategory> VRPTx:pdbx_struct_special_symmetryType </VRPTx:pdbx_struct_special_symmetryCategory> [0..1]
<VRPTx:pdbx_unobs_or_zero_occ_atomsCategory> VRPTx:pdbx_unobs_or_zero_occ_atomsType </VRPTx:pdbx_unobs_or_zero_occ_atomsCategory> [0..1]
<VRPTx:pdbx_unobs_or_zero_occ_residuesCategory> VRPTx:pdbx_unobs_or_zero_occ_residuesType </VRPTx:pdbx_unobs_or_zero_occ_residuesCategory> [0..1]
<VRPTx:pdbx_validate_chiralCategory> VRPTx:pdbx_validate_chiralType </VRPTx:pdbx_validate_chiralCategory> [0..1]
<VRPTx:pdbx_validate_close_contactCategory> VRPTx:pdbx_validate_close_contactType </VRPTx:pdbx_validate_close_contactCategory> [0..1]
<VRPTx:pdbx_validate_main_chain_planeCategory> VRPTx:pdbx_validate_main_chain_planeType </VRPTx:pdbx_validate_main_chain_planeCategory> [0..1]
<VRPTx:pdbx_validate_nmr_chem_shiftCategory> VRPTx:pdbx_validate_nmr_chem_shiftType </VRPTx:pdbx_validate_nmr_chem_shiftCategory> [0..1]
<VRPTx:pdbx_validate_peptide_omegaCategory> VRPTx:pdbx_validate_peptide_omegaType </VRPTx:pdbx_validate_peptide_omegaCategory> [0..1]
<VRPTx:pdbx_validate_planesCategory> VRPTx:pdbx_validate_planesType </VRPTx:pdbx_validate_planesCategory> [0..1]
<VRPTx:pdbx_validate_planes_atomCategory> VRPTx:pdbx_validate_planes_atomType </VRPTx:pdbx_validate_planes_atomCategory> [0..1]
<VRPTx:pdbx_validate_polymer_linkageCategory> VRPTx:pdbx_validate_polymer_linkageType </VRPTx:pdbx_validate_polymer_linkageCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_angleCategory> VRPTx:pdbx_validate_rmsd_angleType </VRPTx:pdbx_validate_rmsd_angleCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_bondCategory> VRPTx:pdbx_validate_rmsd_bondType </VRPTx:pdbx_validate_rmsd_bondCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_ringCategory> VRPTx:pdbx_validate_rmsd_ringType </VRPTx:pdbx_validate_rmsd_ringCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_rings_atomCategory> VRPTx:pdbx_validate_rmsd_rings_atomType </VRPTx:pdbx_validate_rmsd_rings_atomCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_torsionCategory> VRPTx:pdbx_validate_rmsd_torsionType </VRPTx:pdbx_validate_rmsd_torsionCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_torsions_atomCategory> VRPTx:pdbx_validate_rmsd_torsions_atomType </VRPTx:pdbx_validate_rmsd_torsions_atomCategory> [0..1]
<VRPTx:pdbx_validate_symm_contactCategory> VRPTx:pdbx_validate_symm_contactType </VRPTx:pdbx_validate_symm_contactCategory> [0..1]
<VRPTx:pdbx_validate_torsionCategory> VRPTx:pdbx_validate_torsionType </VRPTx:pdbx_validate_torsionCategory> [0..1]
<VRPTx:pdbx_validation_softwareCategory> VRPTx:pdbx_validation_softwareType </VRPTx:pdbx_validation_softwareCategory> [0..1]
<VRPTx:phasingCategory> VRPTx:phasingType </VRPTx:phasingCategory> [0..1]
<VRPTx:phasing_MADCategory> VRPTx:phasing_MADType </VRPTx:phasing_MADCategory> [0..1]
<VRPTx:phasing_MAD_clustCategory> VRPTx:phasing_MAD_clustType </VRPTx:phasing_MAD_clustCategory> [0..1]
<VRPTx:phasing_MAD_exptCategory> VRPTx:phasing_MAD_exptType </VRPTx:phasing_MAD_exptCategory> [0..1]
<VRPTx:phasing_MAD_ratioCategory> VRPTx:phasing_MAD_ratioType </VRPTx:phasing_MAD_ratioCategory> [0..1]
<VRPTx:phasing_MAD_setCategory> VRPTx:phasing_MAD_setType </VRPTx:phasing_MAD_setCategory> [0..1]
<VRPTx:phasing_MIRCategory> VRPTx:phasing_MIRType </VRPTx:phasing_MIRCategory> [0..1]
<VRPTx:phasing_MIR_derCategory> VRPTx:phasing_MIR_derType </VRPTx:phasing_MIR_derCategory> [0..1]
<VRPTx:phasing_MIR_der_reflnCategory> VRPTx:phasing_MIR_der_reflnType </VRPTx:phasing_MIR_der_reflnCategory> [0..1]
<VRPTx:phasing_MIR_der_shellCategory> VRPTx:phasing_MIR_der_shellType </VRPTx:phasing_MIR_der_shellCategory> [0..1]
<VRPTx:phasing_MIR_der_siteCategory> VRPTx:phasing_MIR_der_siteType </VRPTx:phasing_MIR_der_siteCategory> [0..1]
<VRPTx:phasing_MIR_shellCategory> VRPTx:phasing_MIR_shellType </VRPTx:phasing_MIR_shellCategory> [0..1]
<VRPTx:phasing_averagingCategory> VRPTx:phasing_averagingType </VRPTx:phasing_averagingCategory> [0..1]
<VRPTx:phasing_isomorphousCategory> VRPTx:phasing_isomorphousType </VRPTx:phasing_isomorphousCategory> [0..1]
<VRPTx:phasing_setCategory> VRPTx:phasing_setType </VRPTx:phasing_setCategory> [0..1]
<VRPTx:phasing_set_reflnCategory> VRPTx:phasing_set_reflnType </VRPTx:phasing_set_reflnCategory> [0..1]
<VRPTx:refineCategory> VRPTx:refineType </VRPTx:refineCategory> [0..1]
<VRPTx:refine_B_isoCategory> VRPTx:refine_B_isoType </VRPTx:refine_B_isoCategory> [0..1]
<VRPTx:refine_analyzeCategory> VRPTx:refine_analyzeType </VRPTx:refine_analyzeCategory> [0..1]
<VRPTx:refine_funct_minimizedCategory> VRPTx:refine_funct_minimizedType </VRPTx:refine_funct_minimizedCategory> [0..1]
<VRPTx:refine_histCategory> VRPTx:refine_histType </VRPTx:refine_histCategory> [0..1]
<VRPTx:refine_ls_classCategory> VRPTx:refine_ls_classType </VRPTx:refine_ls_classCategory> [0..1]
<VRPTx:refine_ls_restrCategory> VRPTx:refine_ls_restrType </VRPTx:refine_ls_restrCategory> [0..1]
<VRPTx:refine_ls_restr_ncsCategory> VRPTx:refine_ls_restr_ncsType </VRPTx:refine_ls_restr_ncsCategory> [0..1]
<VRPTx:refine_ls_restr_typeCategory> VRPTx:refine_ls_restr_typeType </VRPTx:refine_ls_restr_typeCategory> [0..1]
<VRPTx:refine_ls_shellCategory> VRPTx:refine_ls_shellType </VRPTx:refine_ls_shellCategory> [0..1]
<VRPTx:refine_occupancyCategory> VRPTx:refine_occupancyType </VRPTx:refine_occupancyCategory> [0..1]
<VRPTx:reflnCategory> VRPTx:reflnType </VRPTx:reflnCategory> [0..1]
<VRPTx:refln_sys_absCategory> VRPTx:refln_sys_absType </VRPTx:refln_sys_absCategory> [0..1]
<VRPTx:reflnsCategory> VRPTx:reflnsType </VRPTx:reflnsCategory> [0..1]
<VRPTx:reflns_classCategory> VRPTx:reflns_classType </VRPTx:reflns_classCategory> [0..1]
<VRPTx:reflns_scaleCategory> VRPTx:reflns_scaleType </VRPTx:reflns_scaleCategory> [0..1]
<VRPTx:reflns_shellCategory> VRPTx:reflns_shellType </VRPTx:reflns_shellCategory> [0..1]
<VRPTx:space_groupCategory> VRPTx:space_groupType </VRPTx:space_groupCategory> [0..1]
<VRPTx:space_group_symopCategory> VRPTx:space_group_symopType </VRPTx:space_group_symopCategory> [0..1]
<VRPTx:structCategory> VRPTx:structType </VRPTx:structCategory> [0..1]
<VRPTx:struct_asymCategory> VRPTx:struct_asymType </VRPTx:struct_asymCategory> [0..1]
<VRPTx:struct_biolCategory> VRPTx:struct_biolType </VRPTx:struct_biolCategory> [0..1]
<VRPTx:struct_biol_viewCategory> VRPTx:struct_biol_viewType </VRPTx:struct_biol_viewCategory> [0..1]
<VRPTx:struct_confCategory> VRPTx:struct_confType </VRPTx:struct_confCategory> [0..1]
<VRPTx:struct_conf_typeCategory> VRPTx:struct_conf_typeType </VRPTx:struct_conf_typeCategory> [0..1]
<VRPTx:struct_connCategory> VRPTx:struct_connType </VRPTx:struct_connCategory> [0..1]
<VRPTx:struct_conn_typeCategory> VRPTx:struct_conn_typeType </VRPTx:struct_conn_typeCategory> [0..1]
<VRPTx:struct_mon_detailsCategory> VRPTx:struct_mon_detailsType </VRPTx:struct_mon_detailsCategory> [0..1]
<VRPTx:struct_mon_nuclCategory> VRPTx:struct_mon_nuclType </VRPTx:struct_mon_nuclCategory> [0..1]
<VRPTx:struct_mon_protCategory> VRPTx:struct_mon_protType </VRPTx:struct_mon_protCategory> [0..1]
<VRPTx:struct_mon_prot_cisCategory> VRPTx:struct_mon_prot_cisType </VRPTx:struct_mon_prot_cisCategory> [0..1]
<VRPTx:struct_ncs_domCategory> VRPTx:struct_ncs_domType </VRPTx:struct_ncs_domCategory> [0..1]
<VRPTx:struct_ncs_dom_limCategory> VRPTx:struct_ncs_dom_limType </VRPTx:struct_ncs_dom_limCategory> [0..1]
<VRPTx:struct_ncs_ensCategory> VRPTx:struct_ncs_ensType </VRPTx:struct_ncs_ensCategory> [0..1]
<VRPTx:struct_ncs_ens_genCategory> VRPTx:struct_ncs_ens_genType </VRPTx:struct_ncs_ens_genCategory> [0..1]
<VRPTx:struct_ncs_operCategory> VRPTx:struct_ncs_operType </VRPTx:struct_ncs_operCategory> [0..1]
<VRPTx:struct_refCategory> VRPTx:struct_refType </VRPTx:struct_refCategory> [0..1]
<VRPTx:struct_ref_seqCategory> VRPTx:struct_ref_seqType </VRPTx:struct_ref_seqCategory> [0..1]
<VRPTx:struct_ref_seq_difCategory> VRPTx:struct_ref_seq_difType </VRPTx:struct_ref_seq_difCategory> [0..1]
<VRPTx:struct_sheetCategory> VRPTx:struct_sheetType </VRPTx:struct_sheetCategory> [0..1]
<VRPTx:struct_sheet_hbondCategory> VRPTx:struct_sheet_hbondType </VRPTx:struct_sheet_hbondCategory> [0..1]
<VRPTx:struct_sheet_orderCategory> VRPTx:struct_sheet_orderType </VRPTx:struct_sheet_orderCategory> [0..1]
<VRPTx:struct_sheet_rangeCategory> VRPTx:struct_sheet_rangeType </VRPTx:struct_sheet_rangeCategory> [0..1]
<VRPTx:struct_sheet_topologyCategory> VRPTx:struct_sheet_topologyType </VRPTx:struct_sheet_topologyCategory> [0..1]
<VRPTx:struct_siteCategory> VRPTx:struct_siteType </VRPTx:struct_siteCategory> [0..1]
<VRPTx:struct_site_genCategory> VRPTx:struct_site_genType </VRPTx:struct_site_genCategory> [0..1]
<VRPTx:struct_site_viewCategory> VRPTx:struct_site_viewType </VRPTx:struct_site_viewCategory> [0..1]
<VRPTx:symmetryCategory> VRPTx:symmetryType </VRPTx:symmetryCategory> [0..1]
<VRPTx:symmetry_equivCategory> VRPTx:symmetry_equivType </VRPTx:symmetry_equivCategory> [0..1]
End All
</VRPTx:datablock>
Schema Component Representation
<xsd:element name="datablock" type=" VRPTx:datablockType ">
<xsd:key name="diffrnKey_0">
<xsd:selector xpath="VRPTx:diffrnCategory/VRPTx:diffrn"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="diffrnKeyref_0_0_0_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_detectorCategory/VRPTx:diffrn_detector"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_1_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_measurementCategory/VRPTx:diffrn_measurement"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_2_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_orient_matrixCategory/VRPTx:diffrn_orient_matrix"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_3_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_orient_reflnCategory/VRPTx:diffrn_orient_refln"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_4_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_radiationCategory/VRPTx:diffrn_radiation"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_5_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_reflnCategory/VRPTx:diffrn_refln"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_6_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_reflnsCategory/VRPTx:diffrn_reflns"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_7_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_sourceCategory/VRPTx:diffrn_source"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_8_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_standard_reflnCategory/VRPTx:diffrn_standard_refln"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_9_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:diffrn_standardsCategory/VRPTx:diffrn_standards"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:keyref name="diffrnKeyref_0_0_10_0" refer=" VRPTx:diffrnKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_diffrn_reflns_shellCategory/VRPTx:pdbx_diffrn_reflns_shell"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:keyref>
<xsd:key name="diffrn_attenuatorKey_0">
<xsd:selector xpath="VRPTx:diffrn_attenuatorCategory/VRPTx:diffrn_attenuator"/>
<xsd:field xpath="@code"/>
</xsd:key>
<xsd:key name="diffrn_detectorKey_0">
<xsd:selector xpath="VRPTx:diffrn_detectorCategory/VRPTx:diffrn_detector"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:key>
<xsd:key name="diffrn_measurementKey_0">
<xsd:selector xpath="VRPTx:diffrn_measurementCategory/VRPTx:diffrn_measurement"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:key>
<xsd:key name="diffrn_orient_matrixKey_0">
<xsd:selector xpath="VRPTx:diffrn_orient_matrixCategory/VRPTx:diffrn_orient_matrix"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:key>
<xsd:key name="diffrn_orient_reflnKey_0">
<xsd:selector xpath="VRPTx:diffrn_orient_reflnCategory/VRPTx:diffrn_orient_refln"/>
<xsd:field xpath="@diffrn_id"/>
<xsd:field xpath="@index_h"/>
<xsd:field xpath="@index_k"/>
<xsd:field xpath="@index_l"/>
</xsd:key>
<xsd:key name="diffrn_radiationKey_0">
<xsd:selector xpath="VRPTx:diffrn_radiationCategory/VRPTx:diffrn_radiation"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:key>
<xsd:key name="diffrn_radiation_wavelengthKey_0">
<xsd:selector xpath="VRPTx:diffrn_radiation_wavelengthCategory/VRPTx:diffrn_radiation_wavelength"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="diffrn_reflnKey_0">
<xsd:selector xpath="VRPTx:diffrn_reflnCategory/VRPTx:diffrn_refln"/>
<xsd:field xpath="@diffrn_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="diffrn_reflnsKey_0">
<xsd:selector xpath="VRPTx:diffrn_reflnsCategory/VRPTx:diffrn_reflns"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:key>
<xsd:key name="diffrn_reflns_classKey_0">
<xsd:selector xpath="VRPTx:diffrn_reflns_classCategory/VRPTx:diffrn_reflns_class"/>
<xsd:field xpath="@code"/>
</xsd:key>
<xsd:key name="diffrn_scale_groupKey_0">
<xsd:selector xpath="VRPTx:diffrn_scale_groupCategory/VRPTx:diffrn_scale_group"/>
<xsd:field xpath="@code"/>
</xsd:key>
<xsd:key name="diffrn_sourceKey_0">
<xsd:selector xpath="VRPTx:diffrn_sourceCategory/VRPTx:diffrn_source"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:key>
<xsd:key name="diffrn_standard_reflnKey_0">
<xsd:selector xpath="VRPTx:diffrn_standard_reflnCategory/VRPTx:diffrn_standard_refln"/>
<xsd:field xpath="@code"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:key>
<xsd:key name="diffrn_standardsKey_0">
<xsd:selector xpath="VRPTx:diffrn_standardsCategory/VRPTx:diffrn_standards"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:key>
<xsd:key name="em_2d_crystal_entityKey_0">
<xsd:selector xpath="VRPTx:em_2d_crystal_entityCategory/VRPTx:em_2d_crystal_entity"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@image_processing_id"/>
</xsd:key>
<xsd:key name="em_3d_crystal_entityKey_0">
<xsd:selector xpath="VRPTx:em_3d_crystal_entityCategory/VRPTx:em_3d_crystal_entity"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@image_processing_id"/>
</xsd:key>
<xsd:key name="em_3d_fittingKey_0">
<xsd:selector xpath="VRPTx:em_3d_fittingCategory/VRPTx:em_3d_fitting"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_3d_fitting_listKey_0">
<xsd:selector xpath="VRPTx:em_3d_fitting_listCategory/VRPTx:em_3d_fitting_list"/>
<xsd:field xpath="@_3d_fitting_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_3d_reconstructionKey_0">
<xsd:selector xpath="VRPTx:em_3d_reconstructionCategory/VRPTx:em_3d_reconstruction"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@image_processing_id"/>
</xsd:key>
<xsd:key name="em_adminKey_0">
<xsd:selector xpath="VRPTx:em_adminCategory/VRPTx:em_admin"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="em_bufferKey_0">
<xsd:selector xpath="VRPTx:em_bufferCategory/VRPTx:em_buffer"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@specimen_id"/>
</xsd:key>
<xsd:key name="em_buffer_componentKey_0">
<xsd:selector xpath="VRPTx:em_buffer_componentCategory/VRPTx:em_buffer_component"/>
<xsd:field xpath="@buffer_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_crystal_formationKey_0">
<xsd:selector xpath="VRPTx:em_crystal_formationCategory/VRPTx:em_crystal_formation"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_ctf_correctionKey_0">
<xsd:selector xpath="VRPTx:em_ctf_correctionCategory/VRPTx:em_ctf_correction"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_diffractionKey_0">
<xsd:selector xpath="VRPTx:em_diffractionCategory/VRPTx:em_diffraction"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_diffraction_shellKey_0">
<xsd:selector xpath="VRPTx:em_diffraction_shellCategory/VRPTx:em_diffraction_shell"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_diffraction_statsKey_0">
<xsd:selector xpath="VRPTx:em_diffraction_statsCategory/VRPTx:em_diffraction_stats"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_embeddingKey_0">
<xsd:selector xpath="VRPTx:em_embeddingCategory/VRPTx:em_embedding"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_entity_assemblyKey_0">
<xsd:selector xpath="VRPTx:em_entity_assemblyCategory/VRPTx:em_entity_assembly"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="em_entity_assemblyKeyref_0_0_0_0" refer=" VRPTx:em_entity_assemblyKey_0 ">
<xsd:selector xpath="VRPTx:em_entity_assembly_molwtCategory/VRPTx:em_entity_assembly_molwt"/>
<xsd:field xpath="@entity_assembly_id"/>
</xsd:keyref>
<xsd:keyref name="em_entity_assemblyKeyref_0_0_1_0" refer=" VRPTx:em_entity_assemblyKey_0 ">
<xsd:selector xpath="VRPTx:em_entity_assembly_naturalsourceCategory/VRPTx:em_entity_assembly_naturalsource"/>
<xsd:field xpath="@entity_assembly_id"/>
</xsd:keyref>
<xsd:keyref name="em_entity_assemblyKeyref_0_0_2_0" refer=" VRPTx:em_entity_assemblyKey_0 ">
<xsd:selector xpath="VRPTx:em_entity_assembly_recombinantCategory/VRPTx:em_entity_assembly_recombinant"/>
<xsd:field xpath="@entity_assembly_id"/>
</xsd:keyref>
<xsd:keyref name="em_entity_assemblyKeyref_0_0_3_0" refer=" VRPTx:em_entity_assemblyKey_0 ">
<xsd:selector xpath="VRPTx:em_entity_assembly_syntheticCategory/VRPTx:em_entity_assembly_synthetic"/>
<xsd:field xpath="@entity_assembly_id"/>
</xsd:keyref>
<xsd:keyref name="em_entity_assemblyKeyref_0_0_4_0" refer=" VRPTx:em_entity_assemblyKey_0 ">
<xsd:selector xpath="VRPTx:em_virus_entityCategory/VRPTx:em_virus_entity"/>
<xsd:field xpath="@entity_assembly_id"/>
</xsd:keyref>
<xsd:keyref name="em_entity_assemblyKeyref_0_0_5_0" refer=" VRPTx:em_entity_assemblyKey_0 ">
<xsd:selector xpath="VRPTx:em_virus_natural_hostCategory/VRPTx:em_virus_natural_host"/>
<xsd:field xpath="@entity_assembly_id"/>
</xsd:keyref>
<xsd:keyref name="em_entity_assemblyKeyref_0_0_6_0" refer=" VRPTx:em_entity_assemblyKey_0 ">
<xsd:selector xpath="VRPTx:em_virus_shellCategory/VRPTx:em_virus_shell"/>
<xsd:field xpath="@entity_assembly_id"/>
</xsd:keyref>
<xsd:keyref name="em_entity_assemblyKeyref_0_0_7_0" refer=" VRPTx:em_entity_assemblyKey_0 ">
<xsd:selector xpath="VRPTx:em_virus_syntheticCategory/VRPTx:em_virus_synthetic"/>
<xsd:field xpath="@entity_assembly_id"/>
</xsd:keyref>
<xsd:key name="em_entity_assembly_molwtKey_0">
<xsd:selector xpath="VRPTx:em_entity_assembly_molwtCategory/VRPTx:em_entity_assembly_molwt"/>
<xsd:field xpath="@entity_assembly_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_entity_assembly_naturalsourceKey_0">
<xsd:selector xpath="VRPTx:em_entity_assembly_naturalsourceCategory/VRPTx:em_entity_assembly_naturalsource"/>
<xsd:field xpath="@entity_assembly_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_entity_assembly_recombinantKey_0">
<xsd:selector xpath="VRPTx:em_entity_assembly_recombinantCategory/VRPTx:em_entity_assembly_recombinant"/>
<xsd:field xpath="@entity_assembly_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_entity_assembly_syntheticKey_0">
<xsd:selector xpath="VRPTx:em_entity_assembly_syntheticCategory/VRPTx:em_entity_assembly_synthetic"/>
<xsd:field xpath="@entity_assembly_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_experimentKey_0">
<xsd:selector xpath="VRPTx:em_experimentCategory/VRPTx:em_experiment"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="em_helical_entityKey_0">
<xsd:selector xpath="VRPTx:em_helical_entityCategory/VRPTx:em_helical_entity"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@image_processing_id"/>
</xsd:key>
<xsd:key name="em_image_processingKey_0">
<xsd:selector xpath="VRPTx:em_image_processingCategory/VRPTx:em_image_processing"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@image_recording_id"/>
</xsd:key>
<xsd:key name="em_image_recordingKey_0">
<xsd:selector xpath="VRPTx:em_image_recordingCategory/VRPTx:em_image_recording"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@imaging_id"/>
</xsd:key>
<xsd:key name="em_image_scansKey_0">
<xsd:selector xpath="VRPTx:em_image_scansCategory/VRPTx:em_image_scans"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@image_recording_id"/>
</xsd:key>
<xsd:key name="em_imagingKey_0">
<xsd:selector xpath="VRPTx:em_imagingCategory/VRPTx:em_imaging"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_imaging_opticsKey_0">
<xsd:selector xpath="VRPTx:em_imaging_opticsCategory/VRPTx:em_imaging_optics"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@imaging_id"/>
</xsd:key>
<xsd:key name="em_particle_selectionKey_0">
<xsd:selector xpath="VRPTx:em_particle_selectionCategory/VRPTx:em_particle_selection"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@image_processing_id"/>
</xsd:key>
<xsd:key name="em_single_particle_entityKey_0">
<xsd:selector xpath="VRPTx:em_single_particle_entityCategory/VRPTx:em_single_particle_entity"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@image_processing_id"/>
</xsd:key>
<xsd:key name="em_softwareKey_0">
<xsd:selector xpath="VRPTx:em_softwareCategory/VRPTx:em_software"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_specimenKey_0">
<xsd:selector xpath="VRPTx:em_specimenCategory/VRPTx:em_specimen"/>
<xsd:field xpath="@experiment_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_stainingKey_0">
<xsd:selector xpath="VRPTx:em_stainingCategory/VRPTx:em_staining"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_virus_entityKey_0">
<xsd:selector xpath="VRPTx:em_virus_entityCategory/VRPTx:em_virus_entity"/>
<xsd:field xpath="@entity_assembly_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_virus_natural_hostKey_0">
<xsd:selector xpath="VRPTx:em_virus_natural_hostCategory/VRPTx:em_virus_natural_host"/>
<xsd:field xpath="@entity_assembly_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_virus_shellKey_0">
<xsd:selector xpath="VRPTx:em_virus_shellCategory/VRPTx:em_virus_shell"/>
<xsd:field xpath="@entity_assembly_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_virus_syntheticKey_0">
<xsd:selector xpath="VRPTx:em_virus_syntheticCategory/VRPTx:em_virus_synthetic"/>
<xsd:field xpath="@entity_assembly_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="em_vitrificationKey_0">
<xsd:selector xpath="VRPTx:em_vitrificationCategory/VRPTx:em_vitrification"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@specimen_id"/>
</xsd:key>
<xsd:key name="em_volume_selectionKey_0">
<xsd:selector xpath="VRPTx:em_volume_selectionCategory/VRPTx:em_volume_selection"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@image_processing_id"/>
</xsd:key>
<xsd:key name="entityKey_0">
<xsd:selector xpath="VRPTx:entityCategory/VRPTx:entity"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="entityKeyref_0_0_0_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:entity_name_comCategory/VRPTx:entity_name_com"/>
<xsd:field xpath="@entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_1_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:entity_name_sysCategory/VRPTx:entity_name_sys"/>
<xsd:field xpath="@entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_2_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:entity_polyCategory/VRPTx:entity_poly"/>
<xsd:field xpath="@entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_3_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_branch_schemeCategory/VRPTx:pdbx_branch_scheme"/>
<xsd:field xpath="@entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_4_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_entity_assemblyCategory/VRPTx:pdbx_entity_assembly"/>
<xsd:field xpath="@entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_5_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_entity_branchCategory/VRPTx:pdbx_entity_branch"/>
<xsd:field xpath="@entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_6_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_entity_branch_descriptorCategory/VRPTx:pdbx_entity_branch_descriptor"/>
<xsd:field xpath="VRPTx:entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_7_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_entity_branch_listCategory/VRPTx:pdbx_entity_branch_list"/>
<xsd:field xpath="@entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_8_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_entity_descriptorCategory/VRPTx:pdbx_entity_descriptor"/>
<xsd:field xpath="VRPTx:entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_9_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_entity_nonpolyCategory/VRPTx:pdbx_entity_nonpoly"/>
<xsd:field xpath="@entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_10_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:struct_asymCategory/VRPTx:struct_asym"/>
<xsd:field xpath="VRPTx:entity_id"/>
</xsd:keyref>
<xsd:keyref name="entityKeyref_0_0_11_0" refer=" VRPTx:entityKey_0 ">
<xsd:selector xpath="VRPTx:struct_refCategory/VRPTx:struct_ref"/>
<xsd:field xpath="VRPTx:entity_id"/>
</xsd:keyref>
<xsd:key name="entity_name_comKey_0">
<xsd:selector xpath="VRPTx:entity_name_comCategory/VRPTx:entity_name_com"/>
<xsd:field xpath="@entity_id"/>
</xsd:key>
<xsd:key name="entity_name_sysKey_0">
<xsd:selector xpath="VRPTx:entity_name_sysCategory/VRPTx:entity_name_sys"/>
<xsd:field xpath="@entity_id"/>
</xsd:key>
<xsd:key name="entity_polyKey_0">
<xsd:selector xpath="VRPTx:entity_polyCategory/VRPTx:entity_poly"/>
<xsd:field xpath="@entity_id"/>
</xsd:key>
<xsd:keyref name="entity_polyKeyref_0_0_0_0" refer=" VRPTx:entity_polyKey_0 ">
<xsd:selector xpath="VRPTx:entity_poly_seqCategory/VRPTx:entity_poly_seq"/>
<xsd:field xpath="@entity_id"/>
</xsd:keyref>
<xsd:key name="entity_poly_seqKey_0">
<xsd:selector xpath="VRPTx:entity_poly_seqCategory/VRPTx:entity_poly_seq"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@mon_id"/>
<xsd:field xpath="@num"/>
</xsd:key>
<xsd:keyref name="entity_poly_seqKeyref_0_0_0_0" refer=" VRPTx:entity_poly_seqKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_entity_poly_comp_link_listCategory/VRPTx:pdbx_entity_poly_comp_link_list"/>
<xsd:field xpath="VRPTx:entity_id"/>
<xsd:field xpath="VRPTx:comp_id_1"/>
<xsd:field xpath="VRPTx:entity_comp_num_1"/>
</xsd:keyref>
<xsd:keyref name="entity_poly_seqKeyref_0_0_1_0" refer=" VRPTx:entity_poly_seqKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_poly_seq_schemeCategory/VRPTx:pdbx_poly_seq_scheme"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@mon_id"/>
<xsd:field xpath="@seq_id"/>
</xsd:keyref>
<xsd:key name="entryKey_0">
<xsd:selector xpath="VRPTx:entryCategory/VRPTx:entry"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="entryKeyref_0_0_0_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:em_3d_fittingCategory/VRPTx:em_3d_fitting"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_1_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:em_3d_reconstructionCategory/VRPTx:em_3d_reconstruction"/>
<xsd:field xpath="VRPTx:entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_2_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:em_experimentCategory/VRPTx:em_experiment"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_3_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:em_image_scansCategory/VRPTx:em_image_scans"/>
<xsd:field xpath="VRPTx:entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_4_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:em_imagingCategory/VRPTx:em_imaging"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_5_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:em_vitrificationCategory/VRPTx:em_vitrification"/>
<xsd:field xpath="VRPTx:entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_6_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:entry_linkCategory/VRPTx:entry_link"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_7_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:exptlCategory/VRPTx:exptl"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_8_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:ndb_struct_conf_naCategory/VRPTx:ndb_struct_conf_na"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_9_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_database_statusCategory/VRPTx:pdbx_database_status"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_10_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_dcc_densityCategory/VRPTx:pdbx_dcc_density"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_11_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_dcc_geometryCategory/VRPTx:pdbx_dcc_geometry"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_12_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_dcc_map_overallCategory/VRPTx:pdbx_dcc_map_overall"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_13_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_dcc_mapmanCategory/VRPTx:pdbx_dcc_mapman"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_14_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_dcc_rscc_mapman_overallCategory/VRPTx:pdbx_dcc_rscc_mapman_overall"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_15_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_validate_map_model_overallCategory/VRPTx:pdbx_em_validate_map_model_overall"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_16_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_entry_detailsCategory/VRPTx:pdbx_entry_details"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_17_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_helical_symmetryCategory/VRPTx:pdbx_helical_symmetry"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_18_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_constraintsCategory/VRPTx:pdbx_nmr_constraints"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_19_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_detailsCategory/VRPTx:pdbx_nmr_details"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_20_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_ensembleCategory/VRPTx:pdbx_nmr_ensemble"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_21_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_ensemble_rmsCategory/VRPTx:pdbx_nmr_ensemble_rms"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_22_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_force_constantsCategory/VRPTx:pdbx_nmr_force_constants"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_23_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_refineCategory/VRPTx:pdbx_nmr_refine"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_24_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_representativeCategory/VRPTx:pdbx_nmr_representative"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_25_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_restraint_summaryCategory/VRPTx:pdbx_nmr_restraint_summary"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_26_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_percentile_listCategory/VRPTx:pdbx_percentile_list"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_27_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_percentile_viewCategory/VRPTx:pdbx_percentile_view"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_28_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_point_symmetryCategory/VRPTx:pdbx_point_symmetry"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_29_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_refineCategory/VRPTx:pdbx_refine"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_30_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_soln_scatterCategory/VRPTx:pdbx_soln_scatter"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_31_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_struct_nmr_ens_clustCategory/VRPTx:pdbx_struct_nmr_ens_clust"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_32_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MADCategory/VRPTx:phasing_MAD"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_33_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MIRCategory/VRPTx:phasing_MIR"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_34_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:phasing_averagingCategory/VRPTx:phasing_averaging"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_35_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:phasing_isomorphousCategory/VRPTx:phasing_isomorphous"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_36_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:refineCategory/VRPTx:refine"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_37_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:refine_analyzeCategory/VRPTx:refine_analyze"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_38_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:reflnsCategory/VRPTx:reflns"/>
<xsd:field xpath="VRPTx:entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_39_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:structCategory/VRPTx:struct"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_40_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:struct_mon_detailsCategory/VRPTx:struct_mon_details"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:keyref name="entryKeyref_0_0_41_0" refer=" VRPTx:entryKey_0 ">
<xsd:selector xpath="VRPTx:symmetryCategory/VRPTx:symmetry"/>
<xsd:field xpath="@entry_id"/>
</xsd:keyref>
<xsd:key name="entry_linkKey_0">
<xsd:selector xpath="VRPTx:entry_linkCategory/VRPTx:entry_link"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="exptlKey_0">
<xsd:selector xpath="VRPTx:exptlCategory/VRPTx:exptl"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@method"/>
</xsd:key>
<xsd:key name="ndb_struct_conf_naKey_0">
<xsd:selector xpath="VRPTx:ndb_struct_conf_naCategory/VRPTx:ndb_struct_conf_na"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@feature"/>
</xsd:key>
<xsd:key name="ndb_struct_na_base_pairKey_0">
<xsd:selector xpath="VRPTx:ndb_struct_na_base_pairCategory/VRPTx:ndb_struct_na_base_pair"/>
<xsd:field xpath="@i_label_asym_id"/>
<xsd:field xpath="@i_label_comp_id"/>
<xsd:field xpath="@i_label_seq_id"/>
<xsd:field xpath="@i_symmetry"/>
<xsd:field xpath="@j_label_asym_id"/>
<xsd:field xpath="@j_label_comp_id"/>
<xsd:field xpath="@j_label_seq_id"/>
<xsd:field xpath="@j_symmetry"/>
<xsd:field xpath="@model_number"/>
</xsd:key>
<xsd:key name="ndb_struct_na_base_pair_stepKey_0">
<xsd:selector xpath="VRPTx:ndb_struct_na_base_pair_stepCategory/VRPTx:ndb_struct_na_base_pair_step"/>
<xsd:field xpath="@i_label_asym_id_1"/>
<xsd:field xpath="@i_label_asym_id_2"/>
<xsd:field xpath="@i_label_comp_id_1"/>
<xsd:field xpath="@i_label_comp_id_2"/>
<xsd:field xpath="@i_label_seq_id_1"/>
<xsd:field xpath="@i_label_seq_id_2"/>
<xsd:field xpath="@i_symmetry_1"/>
<xsd:field xpath="@i_symmetry_2"/>
<xsd:field xpath="@j_label_asym_id_1"/>
<xsd:field xpath="@j_label_asym_id_2"/>
<xsd:field xpath="@j_label_comp_id_1"/>
<xsd:field xpath="@j_label_comp_id_2"/>
<xsd:field xpath="@j_label_seq_id_1"/>
<xsd:field xpath="@j_label_seq_id_2"/>
<xsd:field xpath="@j_symmetry_1"/>
<xsd:field xpath="@j_symmetry_2"/>
<xsd:field xpath="@model_number"/>
</xsd:key>
<xsd:key name="pdbx_audit_authorKey_0">
<xsd:selector xpath="VRPTx:pdbx_audit_authorCategory/VRPTx:pdbx_audit_author"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_audit_revision_categoryKey_0">
<xsd:selector xpath="VRPTx:pdbx_audit_revision_categoryCategory/VRPTx:pdbx_audit_revision_category"/>
<xsd:field xpath="@data_content_type"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@revision_ordinal"/>
</xsd:key>
<xsd:key name="pdbx_audit_revision_detailsKey_0">
<xsd:selector xpath="VRPTx:pdbx_audit_revision_detailsCategory/VRPTx:pdbx_audit_revision_details"/>
<xsd:field xpath="@data_content_type"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@revision_ordinal"/>
</xsd:key>
<xsd:key name="pdbx_audit_revision_groupKey_0">
<xsd:selector xpath="VRPTx:pdbx_audit_revision_groupCategory/VRPTx:pdbx_audit_revision_group"/>
<xsd:field xpath="@data_content_type"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@revision_ordinal"/>
</xsd:key>
<xsd:key name="pdbx_audit_revision_historyKey_0">
<xsd:selector xpath="VRPTx:pdbx_audit_revision_historyCategory/VRPTx:pdbx_audit_revision_history"/>
<xsd:field xpath="@data_content_type"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:keyref name="pdbx_audit_revision_historyKeyref_0_0_0_0" refer=" VRPTx:pdbx_audit_revision_historyKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_audit_revision_categoryCategory/VRPTx:pdbx_audit_revision_category"/>
<xsd:field xpath="@data_content_type"/>
<xsd:field xpath="@revision_ordinal"/>
</xsd:keyref>
<xsd:keyref name="pdbx_audit_revision_historyKeyref_0_0_1_0" refer=" VRPTx:pdbx_audit_revision_historyKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_audit_revision_detailsCategory/VRPTx:pdbx_audit_revision_details"/>
<xsd:field xpath="@data_content_type"/>
<xsd:field xpath="@revision_ordinal"/>
</xsd:keyref>
<xsd:keyref name="pdbx_audit_revision_historyKeyref_0_0_2_0" refer=" VRPTx:pdbx_audit_revision_historyKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_audit_revision_groupCategory/VRPTx:pdbx_audit_revision_group"/>
<xsd:field xpath="@data_content_type"/>
<xsd:field xpath="@revision_ordinal"/>
</xsd:keyref>
<xsd:keyref name="pdbx_audit_revision_historyKeyref_0_0_3_0" refer=" VRPTx:pdbx_audit_revision_historyKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_audit_revision_itemCategory/VRPTx:pdbx_audit_revision_item"/>
<xsd:field xpath="@data_content_type"/>
<xsd:field xpath="@revision_ordinal"/>
</xsd:keyref>
<xsd:key name="pdbx_audit_revision_itemKey_0">
<xsd:selector xpath="VRPTx:pdbx_audit_revision_itemCategory/VRPTx:pdbx_audit_revision_item"/>
<xsd:field xpath="@data_content_type"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@revision_ordinal"/>
</xsd:key>
<xsd:key name="pdbx_bond_distance_limitsKey_0">
<xsd:selector xpath="VRPTx:pdbx_bond_distance_limitsCategory/VRPTx:pdbx_bond_distance_limits"/>
<xsd:field xpath="@atom_type_1"/>
<xsd:field xpath="@atom_type_2"/>
</xsd:key>
<xsd:key name="pdbx_branch_schemeKey_0">
<xsd:selector xpath="VRPTx:pdbx_branch_schemeCategory/VRPTx:pdbx_branch_scheme"/>
<xsd:field xpath="@asym_id"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@mon_id"/>
<xsd:field xpath="@num"/>
</xsd:key>
<xsd:key name="pdbx_coordinate_modelKey_0">
<xsd:selector xpath="VRPTx:pdbx_coordinate_modelCategory/VRPTx:pdbx_coordinate_model"/>
<xsd:field xpath="@asym_id"/>
</xsd:key>
<xsd:key name="pdbx_database_relatedKey_0">
<xsd:selector xpath="VRPTx:pdbx_database_relatedCategory/VRPTx:pdbx_database_related"/>
<xsd:field xpath="@content_type"/>
<xsd:field xpath="@db_id"/>
<xsd:field xpath="@db_name"/>
</xsd:key>
<xsd:key name="pdbx_database_statusKey_0">
<xsd:selector xpath="VRPTx:pdbx_database_statusCategory/VRPTx:pdbx_database_status"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_dcc_densityKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_densityCategory/VRPTx:pdbx_dcc_density"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_dcc_density_corrKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_density_corrCategory/VRPTx:pdbx_dcc_density_corr"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_dcc_entity_geometryKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_entity_geometryCategory/VRPTx:pdbx_dcc_entity_geometry"/>
<xsd:field xpath="@PDB_model_num"/>
<xsd:field xpath="@label_asym_id"/>
</xsd:key>
<xsd:key name="pdbx_dcc_geometryKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_geometryCategory/VRPTx:pdbx_dcc_geometry"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_dcc_mapKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_mapCategory/VRPTx:pdbx_dcc_map"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_dcc_map_overallKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_map_overallCategory/VRPTx:pdbx_dcc_map_overall"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_dcc_mapmanKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_mapmanCategory/VRPTx:pdbx_dcc_mapman"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_dcc_mon_geometryKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_mon_geometryCategory/VRPTx:pdbx_dcc_mon_geometry"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_dcc_rscc_mapmanKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_rscc_mapmanCategory/VRPTx:pdbx_dcc_rscc_mapman"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_dcc_rscc_mapman_overallKey_0">
<xsd:selector xpath="VRPTx:pdbx_dcc_rscc_mapman_overallCategory/VRPTx:pdbx_dcc_rscc_mapman_overall"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_diffrn_reflns_shellKey_0">
<xsd:selector xpath="VRPTx:pdbx_diffrn_reflns_shellCategory/VRPTx:pdbx_diffrn_reflns_shell"/>
<xsd:field xpath="@d_res_high"/>
<xsd:field xpath="@d_res_low"/>
<xsd:field xpath="@diffrn_id"/>
</xsd:key>
<xsd:key name="pdbx_distant_solvent_atomsKey_0">
<xsd:selector xpath="VRPTx:pdbx_distant_solvent_atomsCategory/VRPTx:pdbx_distant_solvent_atoms"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_domainKey_0">
<xsd:selector xpath="VRPTx:pdbx_domainCategory/VRPTx:pdbx_domain"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_domainKeyref_0_0_0_0" refer=" VRPTx:pdbx_domainKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_domain_rangeCategory/VRPTx:pdbx_domain_range"/>
<xsd:field xpath="@domain_id"/>
</xsd:keyref>
<xsd:key name="pdbx_domain_rangeKey_0">
<xsd:selector xpath="VRPTx:pdbx_domain_rangeCategory/VRPTx:pdbx_domain_range"/>
<xsd:field xpath="@beg_label_alt_id"/>
<xsd:field xpath="@beg_label_asym_id"/>
<xsd:field xpath="@beg_label_comp_id"/>
<xsd:field xpath="@beg_label_seq_id"/>
<xsd:field xpath="@domain_id"/>
<xsd:field xpath="@end_label_alt_id"/>
<xsd:field xpath="@end_label_asym_id"/>
<xsd:field xpath="@end_label_comp_id"/>
<xsd:field xpath="@end_label_seq_id"/>
</xsd:key>
<xsd:key name="pdbx_em_atom_inclusionKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_atom_inclusionCategory/VRPTx:pdbx_em_atom_inclusion"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_em_atom_inclusionKeyref_0_0_0_0" refer=" VRPTx:pdbx_em_atom_inclusionKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_atom_inclusion_markerCategory/VRPTx:pdbx_em_atom_inclusion_marker"/>
<xsd:field xpath="@plot_id"/>
</xsd:keyref>
<xsd:key name="pdbx_em_atom_inclusion_markerKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_atom_inclusion_markerCategory/VRPTx:pdbx_em_atom_inclusion_marker"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@plot_id"/>
</xsd:key>
<xsd:key name="pdbx_em_density_distributionKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_density_distributionCategory/VRPTx:pdbx_em_density_distribution"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_em_density_distributionKeyref_0_0_0_0" refer=" VRPTx:pdbx_em_density_distributionKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_density_distribution_markerCategory/VRPTx:pdbx_em_density_distribution_marker"/>
<xsd:field xpath="@plot_id"/>
</xsd:keyref>
<xsd:key name="pdbx_em_density_distribution_markerKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_density_distribution_markerCategory/VRPTx:pdbx_em_density_distribution_marker"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@plot_id"/>
</xsd:key>
<xsd:key name="pdbx_em_fsc_curveKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_fsc_curveCategory/VRPTx:pdbx_em_fsc_curve"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_em_fsc_curveKeyref_0_0_0_0" refer=" VRPTx:pdbx_em_fsc_curveKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_fsc_curve_markerCategory/VRPTx:pdbx_em_fsc_curve_marker"/>
<xsd:field xpath="@plot_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_em_fsc_curveKeyref_0_0_1_0" refer=" VRPTx:pdbx_em_fsc_curveKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_fsc_resolutionCategory/VRPTx:pdbx_em_fsc_resolution"/>
<xsd:field xpath="VRPTx:fsc_curve_id"/>
</xsd:keyref>
<xsd:key name="pdbx_em_fsc_curve_markerKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_fsc_curve_markerCategory/VRPTx:pdbx_em_fsc_curve_marker"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@plot_id"/>
</xsd:key>
<xsd:key name="pdbx_em_fsc_cutoff_curveKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_fsc_cutoff_curveCategory/VRPTx:pdbx_em_fsc_cutoff_curve"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_em_fsc_cutoff_curveKeyref_0_0_0_0" refer=" VRPTx:pdbx_em_fsc_cutoff_curveKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory/VRPTx:pdbx_em_fsc_cutoff_curve_marker"/>
<xsd:field xpath="@plot_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_em_fsc_cutoff_curveKeyref_0_0_1_0" refer=" VRPTx:pdbx_em_fsc_cutoff_curveKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_fsc_resolutionCategory/VRPTx:pdbx_em_fsc_resolution"/>
<xsd:field xpath="VRPTx:fsc_cutoff_curve_id"/>
</xsd:keyref>
<xsd:key name="pdbx_em_fsc_cutoff_curve_markerKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory/VRPTx:pdbx_em_fsc_cutoff_curve_marker"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@plot_id"/>
</xsd:key>
<xsd:key name="pdbx_em_fsc_resolutionKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_fsc_resolutionCategory/VRPTx:pdbx_em_fsc_resolution"/>
<xsd:field xpath="@criterion"/>
<xsd:field xpath="@source"/>
</xsd:key>
<xsd:key name="pdbx_em_rapsKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_rapsCategory/VRPTx:pdbx_em_raps"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_em_rapsKeyref_0_0_0_0" refer=" VRPTx:pdbx_em_rapsKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_raps_markerCategory/VRPTx:pdbx_em_raps_marker"/>
<xsd:field xpath="@plot_id"/>
</xsd:keyref>
<xsd:key name="pdbx_em_raps_markerKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_raps_markerCategory/VRPTx:pdbx_em_raps_marker"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@plot_id"/>
</xsd:key>
<xsd:key name="pdbx_em_raw_rapsKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_raw_rapsCategory/VRPTx:pdbx_em_raw_raps"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_em_raw_rapsKeyref_0_0_0_0" refer=" VRPTx:pdbx_em_raw_rapsKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_raw_raps_markerCategory/VRPTx:pdbx_em_raw_raps_marker"/>
<xsd:field xpath="@plot_id"/>
</xsd:keyref>
<xsd:key name="pdbx_em_raw_raps_markerKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_raw_raps_markerCategory/VRPTx:pdbx_em_raw_raps_marker"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@plot_id"/>
</xsd:key>
<xsd:key name="pdbx_em_validate_map_modelKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_validate_map_modelCategory/VRPTx:pdbx_em_validate_map_model"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_em_validate_map_model_entityKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_validate_map_model_entityCategory/VRPTx:pdbx_em_validate_map_model_entity"/>
<xsd:field xpath="@PDB_model_num"/>
<xsd:field xpath="@label_asym_id"/>
</xsd:key>
<xsd:key name="pdbx_em_validate_map_model_overallKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_validate_map_model_overallCategory/VRPTx:pdbx_em_validate_map_model_overall"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_em_volume_estimateKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_volume_estimateCategory/VRPTx:pdbx_em_volume_estimate"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_em_volume_estimateKeyref_0_0_0_0" refer=" VRPTx:pdbx_em_volume_estimateKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_em_volume_estimate_markerCategory/VRPTx:pdbx_em_volume_estimate_marker"/>
<xsd:field xpath="@plot_id"/>
</xsd:keyref>
<xsd:key name="pdbx_em_volume_estimate_markerKey_0">
<xsd:selector xpath="VRPTx:pdbx_em_volume_estimate_markerCategory/VRPTx:pdbx_em_volume_estimate_marker"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@plot_id"/>
</xsd:key>
<xsd:key name="pdbx_entity_assemblyKey_0">
<xsd:selector xpath="VRPTx:pdbx_entity_assemblyCategory/VRPTx:pdbx_entity_assembly"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_entity_branchKey_0">
<xsd:selector xpath="VRPTx:pdbx_entity_branchCategory/VRPTx:pdbx_entity_branch"/>
<xsd:field xpath="@entity_id"/>
</xsd:key>
<xsd:key name="pdbx_entity_branch_descriptorKey_0">
<xsd:selector xpath="VRPTx:pdbx_entity_branch_descriptorCategory/VRPTx:pdbx_entity_branch_descriptor"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_entity_branch_linkKey_0">
<xsd:selector xpath="VRPTx:pdbx_entity_branch_linkCategory/VRPTx:pdbx_entity_branch_link"/>
<xsd:field xpath="@link_id"/>
</xsd:key>
<xsd:key name="pdbx_entity_branch_listKey_0">
<xsd:selector xpath="VRPTx:pdbx_entity_branch_listCategory/VRPTx:pdbx_entity_branch_list"/>
<xsd:field xpath="@comp_id"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@num"/>
</xsd:key>
<xsd:key name="pdbx_entity_descriptorKey_0">
<xsd:selector xpath="VRPTx:pdbx_entity_descriptorCategory/VRPTx:pdbx_entity_descriptor"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_entity_nonpolyKey_0">
<xsd:selector xpath="VRPTx:pdbx_entity_nonpolyCategory/VRPTx:pdbx_entity_nonpoly"/>
<xsd:field xpath="@entity_id"/>
</xsd:key>
<xsd:key name="pdbx_entity_poly_comp_link_listKey_0">
<xsd:selector xpath="VRPTx:pdbx_entity_poly_comp_link_listCategory/VRPTx:pdbx_entity_poly_comp_link_list"/>
<xsd:field xpath="@link_id"/>
</xsd:key>
<xsd:key name="pdbx_entry_detailsKey_0">
<xsd:selector xpath="VRPTx:pdbx_entry_detailsCategory/VRPTx:pdbx_entry_details"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_helical_symmetryKey_0">
<xsd:selector xpath="VRPTx:pdbx_helical_symmetryCategory/VRPTx:pdbx_helical_symmetry"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_missing_nmr_star_itemKey_0">
<xsd:selector xpath="VRPTx:pdbx_missing_nmr_star_itemCategory/VRPTx:pdbx_missing_nmr_star_item"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@list_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_assigned_chem_shift_listKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_assigned_chem_shift_listCategory/VRPTx:pdbx_nmr_assigned_chem_shift_list"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_nmr_assigned_chem_shift_listKeyref_0_0_0_0" refer=" VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_missing_nmr_star_itemCategory/VRPTx:pdbx_missing_nmr_star_item"/>
<xsd:field xpath="@list_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_nmr_assigned_chem_shift_listKeyref_0_0_1_0" refer=" VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_chem_shift_annotationCategory/VRPTx:pdbx_nmr_chem_shift_annotation"/>
<xsd:field xpath="@list_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_nmr_assigned_chem_shift_listKeyref_0_0_2_0" refer=" VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_chem_shift_completenessCategory/VRPTx:pdbx_nmr_chem_shift_completeness"/>
<xsd:field xpath="@list_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_nmr_assigned_chem_shift_listKeyref_0_0_3_0" refer=" VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_chem_shift_re_offsetCategory/VRPTx:pdbx_nmr_chem_shift_re_offset"/>
<xsd:field xpath="@list_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_nmr_assigned_chem_shift_listKeyref_0_0_4_0" refer=" VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_unmapped_chem_shiftCategory/VRPTx:pdbx_nmr_unmapped_chem_shift"/>
<xsd:field xpath="@list_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_nmr_assigned_chem_shift_listKeyref_0_0_5_0" refer=" VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_nmr_unparsed_chem_shiftCategory/VRPTx:pdbx_nmr_unparsed_chem_shift"/>
<xsd:field xpath="@list_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_nmr_assigned_chem_shift_listKeyref_0_0_6_0" refer=" VRPTx:pdbx_nmr_assigned_chem_shift_listKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_validate_nmr_chem_shiftCategory/VRPTx:pdbx_validate_nmr_chem_shift"/>
<xsd:field xpath="@list_id"/>
</xsd:keyref>
<xsd:key name="pdbx_nmr_chem_shift_annotationKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_chem_shift_annotationCategory/VRPTx:pdbx_nmr_chem_shift_annotation"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@list_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_chem_shift_completenessKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_chem_shift_completenessCategory/VRPTx:pdbx_nmr_chem_shift_completeness"/>
<xsd:field xpath="@atom_group"/>
<xsd:field xpath="@atom_type"/>
<xsd:field xpath="@list_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_chem_shift_re_offsetKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_chem_shift_re_offsetCategory/VRPTx:pdbx_nmr_chem_shift_re_offset"/>
<xsd:field xpath="@atom_type"/>
<xsd:field xpath="@list_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_constraintsKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_constraintsCategory/VRPTx:pdbx_nmr_constraints"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_detailsKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_detailsCategory/VRPTx:pdbx_nmr_details"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_dihedral_angle_violationKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_dihedral_angle_violationCategory/VRPTx:pdbx_nmr_dihedral_angle_violation"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_nmr_dihedral_angle_violation_ensembleKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_dihedral_angle_violation_ensembleCategory/VRPTx:pdbx_nmr_dihedral_angle_violation_ensemble"/>
<xsd:field xpath="@fraction_ensemble_size"/>
</xsd:key>
<xsd:key name="pdbx_nmr_dihedral_angle_violation_modelKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_dihedral_angle_violation_modelCategory/VRPTx:pdbx_nmr_dihedral_angle_violation_model"/>
<xsd:field xpath="@PDB_model_num"/>
</xsd:key>
<xsd:key name="pdbx_nmr_dihedral_angle_violation_pluralKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_dihedral_angle_violation_pluralCategory/VRPTx:pdbx_nmr_dihedral_angle_violation_plural"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_nmr_dihedral_angle_violation_summaryKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_dihedral_angle_violation_summaryCategory/VRPTx:pdbx_nmr_dihedral_angle_violation_summary"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="pdbx_nmr_distance_violationKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_distance_violationCategory/VRPTx:pdbx_nmr_distance_violation"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_nmr_distance_violation_ensembleKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_distance_violation_ensembleCategory/VRPTx:pdbx_nmr_distance_violation_ensemble"/>
<xsd:field xpath="@fraction_ensemble_size"/>
</xsd:key>
<xsd:key name="pdbx_nmr_distance_violation_modelKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_distance_violation_modelCategory/VRPTx:pdbx_nmr_distance_violation_model"/>
<xsd:field xpath="@PDB_model_num"/>
</xsd:key>
<xsd:key name="pdbx_nmr_distance_violation_pluralKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_distance_violation_pluralCategory/VRPTx:pdbx_nmr_distance_violation_plural"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_nmr_distance_violation_summaryKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_distance_violation_summaryCategory/VRPTx:pdbx_nmr_distance_violation_summary"/>
<xsd:field xpath="@subtype"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="pdbx_nmr_ensembleKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_ensembleCategory/VRPTx:pdbx_nmr_ensemble"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_ensemble_rmsKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_ensemble_rmsCategory/VRPTx:pdbx_nmr_ensemble_rms"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_exptlKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_exptlCategory/VRPTx:pdbx_nmr_exptl"/>
<xsd:field xpath="@conditions_id"/>
<xsd:field xpath="@experiment_id"/>
<xsd:field xpath="@solution_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_exptl_sampleKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_exptl_sampleCategory/VRPTx:pdbx_nmr_exptl_sample"/>
<xsd:field xpath="@component"/>
<xsd:field xpath="@solution_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_exptl_sample_conditionsKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_exptl_sample_conditionsCategory/VRPTx:pdbx_nmr_exptl_sample_conditions"/>
<xsd:field xpath="@conditions_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_force_constantsKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_force_constantsCategory/VRPTx:pdbx_nmr_force_constants"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_refineKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_refineCategory/VRPTx:pdbx_nmr_refine"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@software_ordinal"/>
</xsd:key>
<xsd:key name="pdbx_nmr_representativeKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_representativeCategory/VRPTx:pdbx_nmr_representative"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_restraint_listKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_restraint_listCategory/VRPTx:pdbx_nmr_restraint_list"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="pdbx_nmr_restraint_summaryKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_restraint_summaryCategory/VRPTx:pdbx_nmr_restraint_summary"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_restraint_violationKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_restraint_violationCategory/VRPTx:pdbx_nmr_restraint_violation"/>
<xsd:field xpath="@ordinal"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="pdbx_nmr_softwareKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_softwareCategory/VRPTx:pdbx_nmr_software"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_nmr_spectrometerKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_spectrometerCategory/VRPTx:pdbx_nmr_spectrometer"/>
<xsd:field xpath="@spectrometer_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_unmapped_chem_shiftKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_unmapped_chem_shiftCategory/VRPTx:pdbx_nmr_unmapped_chem_shift"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@list_id"/>
</xsd:key>
<xsd:key name="pdbx_nmr_unparsed_chem_shiftKey_0">
<xsd:selector xpath="VRPTx:pdbx_nmr_unparsed_chem_shiftCategory/VRPTx:pdbx_nmr_unparsed_chem_shift"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@list_id"/>
</xsd:key>
<xsd:key name="pdbx_nonpoly_schemeKey_0">
<xsd:selector xpath="VRPTx:pdbx_nonpoly_schemeCategory/VRPTx:pdbx_nonpoly_scheme"/>
<xsd:field xpath="@asym_id"/>
<xsd:field xpath="@ndb_seq_num"/>
</xsd:key>
<xsd:key name="pdbx_percentile_conditionsKey_0">
<xsd:selector xpath="VRPTx:pdbx_percentile_conditionsCategory/VRPTx:pdbx_percentile_conditions"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_percentile_conditionsKeyref_0_0_0_0" refer=" VRPTx:pdbx_percentile_conditionsKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_percentile_entity_viewCategory/VRPTx:pdbx_percentile_entity_view"/>
<xsd:field xpath="@conditions_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_percentile_conditionsKeyref_0_0_1_0" refer=" VRPTx:pdbx_percentile_conditionsKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_percentile_viewCategory/VRPTx:pdbx_percentile_view"/>
<xsd:field xpath="@conditions_id"/>
</xsd:keyref>
<xsd:key name="pdbx_percentile_entity_viewKey_0">
<xsd:selector xpath="VRPTx:pdbx_percentile_entity_viewCategory/VRPTx:pdbx_percentile_entity_view"/>
<xsd:field xpath="@PDB_model_num"/>
<xsd:field xpath="@conditions_id"/>
<xsd:field xpath="@label_asym_id"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="pdbx_percentile_listKey_0">
<xsd:selector xpath="VRPTx:pdbx_percentile_listCategory/VRPTx:pdbx_percentile_list"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_percentile_viewKey_0">
<xsd:selector xpath="VRPTx:pdbx_percentile_viewCategory/VRPTx:pdbx_percentile_view"/>
<xsd:field xpath="@conditions_id"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="pdbx_phasing_MAD_setKey_0">
<xsd:selector xpath="VRPTx:pdbx_phasing_MAD_setCategory/VRPTx:pdbx_phasing_MAD_set"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_phasing_MAD_set_shellKey_0">
<xsd:selector xpath="VRPTx:pdbx_phasing_MAD_set_shellCategory/VRPTx:pdbx_phasing_MAD_set_shell"/>
<xsd:field xpath="@d_res_high"/>
<xsd:field xpath="@d_res_low"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_phasing_MAD_set_siteKey_0">
<xsd:selector xpath="VRPTx:pdbx_phasing_MAD_set_siteCategory/VRPTx:pdbx_phasing_MAD_set_site"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_phasing_MAD_shellKey_0">
<xsd:selector xpath="VRPTx:pdbx_phasing_MAD_shellCategory/VRPTx:pdbx_phasing_MAD_shell"/>
<xsd:field xpath="@d_res_high"/>
<xsd:field xpath="@d_res_low"/>
</xsd:key>
<xsd:key name="pdbx_phasing_MRKey_0">
<xsd:selector xpath="VRPTx:pdbx_phasing_MRCategory/VRPTx:pdbx_phasing_MR"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_phasing_dmKey_0">
<xsd:selector xpath="VRPTx:pdbx_phasing_dmCategory/VRPTx:pdbx_phasing_dm"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_phasing_dm_shellKey_0">
<xsd:selector xpath="VRPTx:pdbx_phasing_dm_shellCategory/VRPTx:pdbx_phasing_dm_shell"/>
<xsd:field xpath="@d_res_high"/>
<xsd:field xpath="@d_res_low"/>
</xsd:key>
<xsd:key name="pdbx_point_symmetryKey_0">
<xsd:selector xpath="VRPTx:pdbx_point_symmetryCategory/VRPTx:pdbx_point_symmetry"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_poly_seq_schemeKey_0">
<xsd:selector xpath="VRPTx:pdbx_poly_seq_schemeCategory/VRPTx:pdbx_poly_seq_scheme"/>
<xsd:field xpath="@asym_id"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@mon_id"/>
<xsd:field xpath="@seq_id"/>
</xsd:key>
<xsd:key name="pdbx_re_refinementKey_0">
<xsd:selector xpath="VRPTx:pdbx_re_refinementCategory/VRPTx:pdbx_re_refinement"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_refineKey_0">
<xsd:selector xpath="VRPTx:pdbx_refineCategory/VRPTx:pdbx_refine"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@pdbx_refine_id"/>
</xsd:key>
<xsd:key name="pdbx_refine_componentKey_0">
<xsd:selector xpath="VRPTx:pdbx_refine_componentCategory/VRPTx:pdbx_refine_component"/>
<xsd:field xpath="@label_alt_id"/>
<xsd:field xpath="@label_asym_id"/>
<xsd:field xpath="@label_comp_id"/>
<xsd:field xpath="@label_seq_id"/>
</xsd:key>
<xsd:key name="pdbx_refine_tlsKey_0">
<xsd:selector xpath="VRPTx:pdbx_refine_tlsCategory/VRPTx:pdbx_refine_tls"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_refine_tlsKeyref_0_0_0_0" refer=" VRPTx:pdbx_refine_tlsKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_refine_tls_groupCategory/VRPTx:pdbx_refine_tls_group"/>
<xsd:field xpath="VRPTx:refine_tls_id"/>
</xsd:keyref>
<xsd:key name="pdbx_refine_tls_groupKey_0">
<xsd:selector xpath="VRPTx:pdbx_refine_tls_groupCategory/VRPTx:pdbx_refine_tls_group"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_refln_signal_binningKey_0">
<xsd:selector xpath="VRPTx:pdbx_refln_signal_binningCategory/VRPTx:pdbx_refln_signal_binning"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_reflns_twinKey_0">
<xsd:selector xpath="VRPTx:pdbx_reflns_twinCategory/VRPTx:pdbx_reflns_twin"/>
<xsd:field xpath="@crystal_id"/>
<xsd:field xpath="@diffrn_id"/>
<xsd:field xpath="@operator"/>
</xsd:key>
<xsd:key name="pdbx_sequence_rangeKey_0">
<xsd:selector xpath="VRPTx:pdbx_sequence_rangeCategory/VRPTx:pdbx_sequence_range"/>
<xsd:field xpath="@beg_label_alt_id"/>
<xsd:field xpath="@beg_label_asym_id"/>
<xsd:field xpath="@beg_label_comp_id"/>
<xsd:field xpath="@beg_label_seq_id"/>
<xsd:field xpath="@end_label_alt_id"/>
<xsd:field xpath="@end_label_asym_id"/>
<xsd:field xpath="@end_label_comp_id"/>
<xsd:field xpath="@end_label_seq_id"/>
<xsd:field xpath="@seq_range_id"/>
</xsd:key>
<xsd:key name="pdbx_sifts_unp_segmentsKey_0">
<xsd:selector xpath="VRPTx:pdbx_sifts_unp_segmentsCategory/VRPTx:pdbx_sifts_unp_segments"/>
<xsd:field xpath="@asym_id"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@instance_id"/>
<xsd:field xpath="@segment_id"/>
<xsd:field xpath="@unp_acc"/>
</xsd:key>
<xsd:key name="pdbx_sifts_xref_dbKey_0">
<xsd:selector xpath="VRPTx:pdbx_sifts_xref_dbCategory/VRPTx:pdbx_sifts_xref_db"/>
<xsd:field xpath="@asym_id"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@seq_id"/>
<xsd:field xpath="@seq_id_ordinal"/>
</xsd:key>
<xsd:key name="pdbx_sifts_xref_db_segmentsKey_0">
<xsd:selector xpath="VRPTx:pdbx_sifts_xref_db_segmentsCategory/VRPTx:pdbx_sifts_xref_db_segments"/>
<xsd:field xpath="@asym_id"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@instance_id"/>
<xsd:field xpath="@segment_id"/>
<xsd:field xpath="@seq_id_end"/>
<xsd:field xpath="@seq_id_start"/>
<xsd:field xpath="@xref_db"/>
<xsd:field xpath="@xref_db_acc"/>
</xsd:key>
<xsd:key name="pdbx_soln_scatterKey_0">
<xsd:selector xpath="VRPTx:pdbx_soln_scatterCategory/VRPTx:pdbx_soln_scatter"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_soln_scatter_modelKey_0">
<xsd:selector xpath="VRPTx:pdbx_soln_scatter_modelCategory/VRPTx:pdbx_soln_scatter_model"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@scatter_id"/>
</xsd:key>
<xsd:key name="pdbx_struct_assemblyKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_assemblyCategory/VRPTx:pdbx_struct_assembly"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_struct_assemblyKeyref_0_0_0_0" refer=" VRPTx:pdbx_struct_assemblyKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_struct_assembly_genCategory/VRPTx:pdbx_struct_assembly_gen"/>
<xsd:field xpath="@assembly_id"/>
</xsd:keyref>
<xsd:key name="pdbx_struct_assembly_genKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_assembly_genCategory/VRPTx:pdbx_struct_assembly_gen"/>
<xsd:field xpath="@assembly_id"/>
<xsd:field xpath="@asym_id_list"/>
<xsd:field xpath="@oper_expression"/>
</xsd:key>
<xsd:key name="pdbx_struct_assembly_propKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_assembly_propCategory/VRPTx:pdbx_struct_assembly_prop"/>
<xsd:field xpath="@biol_id"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="pdbx_struct_asym_genKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_asym_genCategory/VRPTx:pdbx_struct_asym_gen"/>
<xsd:field xpath="@entity_inst_id"/>
<xsd:field xpath="@oper_expression"/>
</xsd:key>
<xsd:key name="pdbx_struct_chem_comp_diagnosticsKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_chem_comp_diagnosticsCategory/VRPTx:pdbx_struct_chem_comp_diagnostics"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_struct_conn_angleKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_conn_angleCategory/VRPTx:pdbx_struct_conn_angle"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_struct_entity_instKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_entity_instCategory/VRPTx:pdbx_struct_entity_inst"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_struct_entity_instKeyref_0_0_0_0" refer=" VRPTx:pdbx_struct_entity_instKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_struct_asym_genCategory/VRPTx:pdbx_struct_asym_gen"/>
<xsd:field xpath="@entity_inst_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_struct_entity_instKeyref_0_0_1_0" refer=" VRPTx:pdbx_struct_entity_instKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_struct_msym_genCategory/VRPTx:pdbx_struct_msym_gen"/>
<xsd:field xpath="@entity_inst_id"/>
</xsd:keyref>
<xsd:key name="pdbx_struct_group_component_rangeKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_group_component_rangeCategory/VRPTx:pdbx_struct_group_component_range"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_struct_group_componentsKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_group_componentsCategory/VRPTx:pdbx_struct_group_components"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="pdbx_struct_group_listKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_group_listCategory/VRPTx:pdbx_struct_group_list"/>
<xsd:field xpath="@struct_group_id"/>
</xsd:key>
<xsd:keyref name="pdbx_struct_group_listKeyref_0_0_0_0" refer=" VRPTx:pdbx_struct_group_listKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_struct_group_component_rangeCategory/VRPTx:pdbx_struct_group_component_range"/>
<xsd:field xpath="VRPTx:struct_group_id"/>
</xsd:keyref>
<xsd:keyref name="pdbx_struct_group_listKeyref_0_0_1_0" refer=" VRPTx:pdbx_struct_group_listKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_struct_group_componentsCategory/VRPTx:pdbx_struct_group_components"/>
<xsd:field xpath="VRPTx:struct_group_id"/>
</xsd:keyref>
<xsd:key name="pdbx_struct_infoKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_infoCategory/VRPTx:pdbx_struct_info"/>
<xsd:field xpath="@type"/>
<xsd:field xpath="@value"/>
</xsd:key>
<xsd:key name="pdbx_struct_legacy_oper_listKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_legacy_oper_listCategory/VRPTx:pdbx_struct_legacy_oper_list"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_struct_mod_residueKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_mod_residueCategory/VRPTx:pdbx_struct_mod_residue"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_struct_msym_genKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_msym_genCategory/VRPTx:pdbx_struct_msym_gen"/>
<xsd:field xpath="@entity_inst_id"/>
<xsd:field xpath="@msym_id"/>
<xsd:field xpath="@oper_expression"/>
</xsd:key>
<xsd:key name="pdbx_struct_nmr_ens_clustKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_nmr_ens_clustCategory/VRPTx:pdbx_struct_nmr_ens_clust"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="pdbx_struct_nmr_ens_clust_genKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_nmr_ens_clust_genCategory/VRPTx:pdbx_struct_nmr_ens_clust_gen"/>
<xsd:field xpath="@PDB_model_num"/>
</xsd:key>
<xsd:key name="pdbx_struct_nmr_ens_domKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_nmr_ens_domCategory/VRPTx:pdbx_struct_nmr_ens_dom"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_struct_nmr_ens_domKeyref_0_0_0_0" refer=" VRPTx:pdbx_struct_nmr_ens_domKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_struct_nmr_ens_dom_limCategory/VRPTx:pdbx_struct_nmr_ens_dom_lim"/>
<xsd:field xpath="@dom_id"/>
</xsd:keyref>
<xsd:key name="pdbx_struct_nmr_ens_dom_limKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_nmr_ens_dom_limCategory/VRPTx:pdbx_struct_nmr_ens_dom_lim"/>
<xsd:field xpath="@component_id"/>
<xsd:field xpath="@dom_id"/>
</xsd:key>
<xsd:key name="pdbx_struct_oper_listKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_oper_listCategory/VRPTx:pdbx_struct_oper_list"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_struct_ref_seq_deletionKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_ref_seq_deletionCategory/VRPTx:pdbx_struct_ref_seq_deletion"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_struct_ref_seq_insertionKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_ref_seq_insertionCategory/VRPTx:pdbx_struct_ref_seq_insertion"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_struct_sheet_hbondKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_sheet_hbondCategory/VRPTx:pdbx_struct_sheet_hbond"/>
<xsd:field xpath="@range_id_1"/>
<xsd:field xpath="@range_id_2"/>
<xsd:field xpath="@sheet_id"/>
</xsd:key>
<xsd:key name="pdbx_struct_special_symmetryKey_0">
<xsd:selector xpath="VRPTx:pdbx_struct_special_symmetryCategory/VRPTx:pdbx_struct_special_symmetry"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_unobs_or_zero_occ_atomsKey_0">
<xsd:selector xpath="VRPTx:pdbx_unobs_or_zero_occ_atomsCategory/VRPTx:pdbx_unobs_or_zero_occ_atoms"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_unobs_or_zero_occ_residuesKey_0">
<xsd:selector xpath="VRPTx:pdbx_unobs_or_zero_occ_residuesCategory/VRPTx:pdbx_unobs_or_zero_occ_residues"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_chiralKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_chiralCategory/VRPTx:pdbx_validate_chiral"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_close_contactKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_close_contactCategory/VRPTx:pdbx_validate_close_contact"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_main_chain_planeKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_main_chain_planeCategory/VRPTx:pdbx_validate_main_chain_plane"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_nmr_chem_shiftKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_nmr_chem_shiftCategory/VRPTx:pdbx_validate_nmr_chem_shift"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@list_id"/>
</xsd:key>
<xsd:key name="pdbx_validate_peptide_omegaKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_peptide_omegaCategory/VRPTx:pdbx_validate_peptide_omega"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_planesKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_planesCategory/VRPTx:pdbx_validate_planes"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_validate_planesKeyref_0_0_0_0" refer=" VRPTx:pdbx_validate_planesKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_validate_planes_atomCategory/VRPTx:pdbx_validate_planes_atom"/>
<xsd:field xpath="VRPTx:plane_id"/>
</xsd:keyref>
<xsd:key name="pdbx_validate_planes_atomKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_planes_atomCategory/VRPTx:pdbx_validate_planes_atom"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_polymer_linkageKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_polymer_linkageCategory/VRPTx:pdbx_validate_polymer_linkage"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_rmsd_angleKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_rmsd_angleCategory/VRPTx:pdbx_validate_rmsd_angle"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_rmsd_bondKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_rmsd_bondCategory/VRPTx:pdbx_validate_rmsd_bond"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_rmsd_ringKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_rmsd_ringCategory/VRPTx:pdbx_validate_rmsd_ring"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_validate_rmsd_ringKeyref_0_0_0_0" refer=" VRPTx:pdbx_validate_rmsd_ringKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_validate_rmsd_rings_atomCategory/VRPTx:pdbx_validate_rmsd_rings_atom"/>
<xsd:field xpath="@ring_id"/>
</xsd:keyref>
<xsd:key name="pdbx_validate_rmsd_rings_atomKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_rmsd_rings_atomCategory/VRPTx:pdbx_validate_rmsd_rings_atom"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@ring_id"/>
</xsd:key>
<xsd:key name="pdbx_validate_rmsd_torsionKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_rmsd_torsionCategory/VRPTx:pdbx_validate_rmsd_torsion"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="pdbx_validate_rmsd_torsionKeyref_0_0_0_0" refer=" VRPTx:pdbx_validate_rmsd_torsionKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_validate_rmsd_torsions_atomCategory/VRPTx:pdbx_validate_rmsd_torsions_atom"/>
<xsd:field xpath="@torsion_id"/>
</xsd:keyref>
<xsd:key name="pdbx_validate_rmsd_torsions_atomKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_rmsd_torsions_atomCategory/VRPTx:pdbx_validate_rmsd_torsions_atom"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@torsion_id"/>
</xsd:key>
<xsd:key name="pdbx_validate_symm_contactKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_symm_contactCategory/VRPTx:pdbx_validate_symm_contact"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validate_torsionKey_0">
<xsd:selector xpath="VRPTx:pdbx_validate_torsionCategory/VRPTx:pdbx_validate_torsion"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="pdbx_validation_softwareKey_0">
<xsd:selector xpath="VRPTx:pdbx_validation_softwareCategory/VRPTx:pdbx_validation_software"/>
<xsd:field xpath="@ordinal"/>
</xsd:key>
<xsd:key name="phasingKey_0">
<xsd:selector xpath="VRPTx:phasingCategory/VRPTx:phasing"/>
<xsd:field xpath="@method"/>
</xsd:key>
<xsd:key name="phasing_MADKey_0">
<xsd:selector xpath="VRPTx:phasing_MADCategory/VRPTx:phasing_MAD"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="phasing_MAD_clustKey_0">
<xsd:selector xpath="VRPTx:phasing_MAD_clustCategory/VRPTx:phasing_MAD_clust"/>
<xsd:field xpath="@expt_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="phasing_MAD_exptKey_0">
<xsd:selector xpath="VRPTx:phasing_MAD_exptCategory/VRPTx:phasing_MAD_expt"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="phasing_MAD_exptKeyref_0_0_0_0" refer=" VRPTx:phasing_MAD_exptKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MAD_clustCategory/VRPTx:phasing_MAD_clust"/>
<xsd:field xpath="@expt_id"/>
</xsd:keyref>
<xsd:keyref name="phasing_MAD_exptKeyref_0_0_1_0" refer=" VRPTx:phasing_MAD_exptKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MAD_ratioCategory/VRPTx:phasing_MAD_ratio"/>
<xsd:field xpath="@expt_id"/>
</xsd:keyref>
<xsd:keyref name="phasing_MAD_exptKeyref_0_0_2_0" refer=" VRPTx:phasing_MAD_exptKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MAD_setCategory/VRPTx:phasing_MAD_set"/>
<xsd:field xpath="@expt_id"/>
</xsd:keyref>
<xsd:key name="phasing_MAD_ratioKey_0">
<xsd:selector xpath="VRPTx:phasing_MAD_ratioCategory/VRPTx:phasing_MAD_ratio"/>
<xsd:field xpath="@clust_id"/>
<xsd:field xpath="@expt_id"/>
<xsd:field xpath="@wavelength_1"/>
<xsd:field xpath="@wavelength_2"/>
</xsd:key>
<xsd:key name="phasing_MAD_setKey_0">
<xsd:selector xpath="VRPTx:phasing_MAD_setCategory/VRPTx:phasing_MAD_set"/>
<xsd:field xpath="@clust_id"/>
<xsd:field xpath="@expt_id"/>
<xsd:field xpath="@set_id"/>
<xsd:field xpath="@wavelength"/>
</xsd:key>
<xsd:key name="phasing_MIRKey_0">
<xsd:selector xpath="VRPTx:phasing_MIRCategory/VRPTx:phasing_MIR"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="phasing_MIR_derKey_0">
<xsd:selector xpath="VRPTx:phasing_MIR_derCategory/VRPTx:phasing_MIR_der"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="phasing_MIR_derKeyref_0_0_0_0" refer=" VRPTx:phasing_MIR_derKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MIR_der_reflnCategory/VRPTx:phasing_MIR_der_refln"/>
<xsd:field xpath="@der_id"/>
</xsd:keyref>
<xsd:keyref name="phasing_MIR_derKeyref_0_0_1_0" refer=" VRPTx:phasing_MIR_derKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MIR_der_shellCategory/VRPTx:phasing_MIR_der_shell"/>
<xsd:field xpath="@der_id"/>
</xsd:keyref>
<xsd:keyref name="phasing_MIR_derKeyref_0_0_2_0" refer=" VRPTx:phasing_MIR_derKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MIR_der_siteCategory/VRPTx:phasing_MIR_der_site"/>
<xsd:field xpath="@der_id"/>
</xsd:keyref>
<xsd:key name="phasing_MIR_der_reflnKey_0">
<xsd:selector xpath="VRPTx:phasing_MIR_der_reflnCategory/VRPTx:phasing_MIR_der_refln"/>
<xsd:field xpath="@der_id"/>
<xsd:field xpath="@index_h"/>
<xsd:field xpath="@index_k"/>
<xsd:field xpath="@index_l"/>
<xsd:field xpath="@set_id"/>
</xsd:key>
<xsd:key name="phasing_MIR_der_shellKey_0">
<xsd:selector xpath="VRPTx:phasing_MIR_der_shellCategory/VRPTx:phasing_MIR_der_shell"/>
<xsd:field xpath="@d_res_high"/>
<xsd:field xpath="@d_res_low"/>
<xsd:field xpath="@der_id"/>
</xsd:key>
<xsd:key name="phasing_MIR_der_siteKey_0">
<xsd:selector xpath="VRPTx:phasing_MIR_der_siteCategory/VRPTx:phasing_MIR_der_site"/>
<xsd:field xpath="@der_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="phasing_MIR_shellKey_0">
<xsd:selector xpath="VRPTx:phasing_MIR_shellCategory/VRPTx:phasing_MIR_shell"/>
<xsd:field xpath="@d_res_high"/>
<xsd:field xpath="@d_res_low"/>
</xsd:key>
<xsd:key name="phasing_averagingKey_0">
<xsd:selector xpath="VRPTx:phasing_averagingCategory/VRPTx:phasing_averaging"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="phasing_isomorphousKey_0">
<xsd:selector xpath="VRPTx:phasing_isomorphousCategory/VRPTx:phasing_isomorphous"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="phasing_setKey_0">
<xsd:selector xpath="VRPTx:phasing_setCategory/VRPTx:phasing_set"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="phasing_setKeyref_0_0_0_0" refer=" VRPTx:phasing_setKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MAD_setCategory/VRPTx:phasing_MAD_set"/>
<xsd:field xpath="@set_id"/>
</xsd:keyref>
<xsd:keyref name="phasing_setKeyref_0_0_1_0" refer=" VRPTx:phasing_setKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MIR_derCategory/VRPTx:phasing_MIR_der"/>
<xsd:field xpath="VRPTx:der_set_id"/>
</xsd:keyref>
<xsd:keyref name="phasing_setKeyref_0_0_2_0" refer=" VRPTx:phasing_setKey_0 ">
<xsd:selector xpath="VRPTx:phasing_MIR_der_reflnCategory/VRPTx:phasing_MIR_der_refln"/>
<xsd:field xpath="@set_id"/>
</xsd:keyref>
<xsd:keyref name="phasing_setKeyref_0_0_3_0" refer=" VRPTx:phasing_setKey_0 ">
<xsd:selector xpath="VRPTx:phasing_set_reflnCategory/VRPTx:phasing_set_refln"/>
<xsd:field xpath="@set_id"/>
</xsd:keyref>
<xsd:key name="phasing_set_reflnKey_0">
<xsd:selector xpath="VRPTx:phasing_set_reflnCategory/VRPTx:phasing_set_refln"/>
<xsd:field xpath="@index_h"/>
<xsd:field xpath="@index_k"/>
<xsd:field xpath="@index_l"/>
<xsd:field xpath="@set_id"/>
</xsd:key>
<xsd:key name="refineKey_0">
<xsd:selector xpath="VRPTx:refineCategory/VRPTx:refine"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@pdbx_refine_id"/>
</xsd:key>
<xsd:key name="refine_B_isoKey_0">
<xsd:selector xpath="VRPTx:refine_B_isoCategory/VRPTx:refine_B_iso"/>
<xsd:field xpath="@class"/>
<xsd:field xpath="@pdbx_refine_id"/>
</xsd:key>
<xsd:key name="refine_analyzeKey_0">
<xsd:selector xpath="VRPTx:refine_analyzeCategory/VRPTx:refine_analyze"/>
<xsd:field xpath="@entry_id"/>
<xsd:field xpath="@pdbx_refine_id"/>
</xsd:key>
<xsd:key name="refine_funct_minimizedKey_0">
<xsd:selector xpath="VRPTx:refine_funct_minimizedCategory/VRPTx:refine_funct_minimized"/>
<xsd:field xpath="@pdbx_refine_id"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="refine_histKey_0">
<xsd:selector xpath="VRPTx:refine_histCategory/VRPTx:refine_hist"/>
<xsd:field xpath="@cycle_id"/>
<xsd:field xpath="@pdbx_refine_id"/>
</xsd:key>
<xsd:key name="refine_ls_classKey_0">
<xsd:selector xpath="VRPTx:refine_ls_classCategory/VRPTx:refine_ls_class"/>
<xsd:field xpath="@code"/>
</xsd:key>
<xsd:key name="refine_ls_restrKey_0">
<xsd:selector xpath="VRPTx:refine_ls_restrCategory/VRPTx:refine_ls_restr"/>
<xsd:field xpath="@pdbx_refine_id"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="refine_ls_restr_ncsKey_0">
<xsd:selector xpath="VRPTx:refine_ls_restr_ncsCategory/VRPTx:refine_ls_restr_ncs"/>
<xsd:field xpath="@pdbx_ordinal"/>
</xsd:key>
<xsd:key name="refine_ls_restr_typeKey_0">
<xsd:selector xpath="VRPTx:refine_ls_restr_typeCategory/VRPTx:refine_ls_restr_type"/>
<xsd:field xpath="@type"/>
</xsd:key>
<xsd:key name="refine_ls_shellKey_0">
<xsd:selector xpath="VRPTx:refine_ls_shellCategory/VRPTx:refine_ls_shell"/>
<xsd:field xpath="@d_res_high"/>
<xsd:field xpath="@pdbx_refine_id"/>
</xsd:key>
<xsd:key name="refine_occupancyKey_0">
<xsd:selector xpath="VRPTx:refine_occupancyCategory/VRPTx:refine_occupancy"/>
<xsd:field xpath="@class"/>
<xsd:field xpath="@pdbx_refine_id"/>
</xsd:key>
<xsd:key name="reflnKey_0">
<xsd:selector xpath="VRPTx:reflnCategory/VRPTx:refln"/>
<xsd:field xpath="@index_h"/>
<xsd:field xpath="@index_k"/>
<xsd:field xpath="@index_l"/>
</xsd:key>
<xsd:key name="refln_sys_absKey_0">
<xsd:selector xpath="VRPTx:refln_sys_absCategory/VRPTx:refln_sys_abs"/>
<xsd:field xpath="@index_h"/>
<xsd:field xpath="@index_k"/>
<xsd:field xpath="@index_l"/>
</xsd:key>
<xsd:key name="reflnsKey_0">
<xsd:selector xpath="VRPTx:reflnsCategory/VRPTx:reflns"/>
<xsd:field xpath="@pdbx_ordinal"/>
</xsd:key>
<xsd:key name="reflns_classKey_0">
<xsd:selector xpath="VRPTx:reflns_classCategory/VRPTx:reflns_class"/>
<xsd:field xpath="@code"/>
</xsd:key>
<xsd:key name="reflns_scaleKey_0">
<xsd:selector xpath="VRPTx:reflns_scaleCategory/VRPTx:reflns_scale"/>
<xsd:field xpath="@group_code"/>
</xsd:key>
<xsd:key name="reflns_shellKey_0">
<xsd:selector xpath="VRPTx:reflns_shellCategory/VRPTx:reflns_shell"/>
<xsd:field xpath="@pdbx_ordinal"/>
</xsd:key>
<xsd:key name="space_groupKey_0">
<xsd:selector xpath="VRPTx:space_groupCategory/VRPTx:space_group"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="space_group_symopKey_0">
<xsd:selector xpath="VRPTx:space_group_symopCategory/VRPTx:space_group_symop"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="structKey_0">
<xsd:selector xpath="VRPTx:structCategory/VRPTx:struct"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="struct_asymKey_0">
<xsd:selector xpath="VRPTx:struct_asymCategory/VRPTx:struct_asym"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:unique name="struct_asymUnique_1">
<xsd:selector xpath="VRPTx:struct_asymCategory/VRPTx:struct_asym"/>
<xsd:field xpath="VRPTx:entity_id"/>
<xsd:field xpath="@id"/>
</xsd:unique>
<xsd:keyref name="struct_asymKeyref_0_0_0_0" refer=" VRPTx:struct_asymKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_coordinate_modelCategory/VRPTx:pdbx_coordinate_model"/>
<xsd:field xpath="@asym_id"/>
</xsd:keyref>
<xsd:keyref name="struct_asymKeyref_0_0_1_0" refer=" VRPTx:struct_asymKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_sifts_unp_segmentsCategory/VRPTx:pdbx_sifts_unp_segments"/>
<xsd:field xpath="@asym_id"/>
</xsd:keyref>
<xsd:keyref name="struct_asymKeyref_0_0_2_0" refer=" VRPTx:struct_asymKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_sifts_xref_dbCategory/VRPTx:pdbx_sifts_xref_db"/>
<xsd:field xpath="@asym_id"/>
</xsd:keyref>
<xsd:keyref name="struct_asymKeyref_0_0_3_0" refer=" VRPTx:struct_asymKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_sifts_xref_db_segmentsCategory/VRPTx:pdbx_sifts_xref_db_segments"/>
<xsd:field xpath="@asym_id"/>
</xsd:keyref>
<xsd:keyref name="struct_asymKeyref_1_1_0_0" refer=" VRPTx:struct_asymUnique_1 ">
<xsd:selector xpath="VRPTx:pdbx_poly_seq_schemeCategory/VRPTx:pdbx_poly_seq_scheme"/>
<xsd:field xpath="@entity_id"/>
<xsd:field xpath="@asym_id"/>
</xsd:keyref>
<xsd:key name="struct_biolKey_0">
<xsd:selector xpath="VRPTx:struct_biolCategory/VRPTx:struct_biol"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="struct_biolKeyref_0_0_0_0" refer=" VRPTx:struct_biolKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_entity_assemblyCategory/VRPTx:pdbx_entity_assembly"/>
<xsd:field xpath="VRPTx:biol_id"/>
</xsd:keyref>
<xsd:keyref name="struct_biolKeyref_0_0_1_0" refer=" VRPTx:struct_biolKey_0 ">
<xsd:selector xpath="VRPTx:struct_biol_viewCategory/VRPTx:struct_biol_view"/>
<xsd:field xpath="@biol_id"/>
</xsd:keyref>
<xsd:key name="struct_biol_viewKey_0">
<xsd:selector xpath="VRPTx:struct_biol_viewCategory/VRPTx:struct_biol_view"/>
<xsd:field xpath="@biol_id"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="struct_confKey_0">
<xsd:selector xpath="VRPTx:struct_confCategory/VRPTx:struct_conf"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="struct_conf_typeKey_0">
<xsd:selector xpath="VRPTx:struct_conf_typeCategory/VRPTx:struct_conf_type"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="struct_conf_typeKeyref_0_0_0_0" refer=" VRPTx:struct_conf_typeKey_0 ">
<xsd:selector xpath="VRPTx:struct_confCategory/VRPTx:struct_conf"/>
<xsd:field xpath="VRPTx:conf_type_id"/>
</xsd:keyref>
<xsd:key name="struct_connKey_0">
<xsd:selector xpath="VRPTx:struct_connCategory/VRPTx:struct_conn"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="struct_conn_typeKey_0">
<xsd:selector xpath="VRPTx:struct_conn_typeCategory/VRPTx:struct_conn_type"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="struct_mon_detailsKey_0">
<xsd:selector xpath="VRPTx:struct_mon_detailsCategory/VRPTx:struct_mon_details"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="struct_mon_nuclKey_0">
<xsd:selector xpath="VRPTx:struct_mon_nuclCategory/VRPTx:struct_mon_nucl"/>
<xsd:field xpath="@pdbx_id"/>
</xsd:key>
<xsd:key name="struct_mon_protKey_0">
<xsd:selector xpath="VRPTx:struct_mon_protCategory/VRPTx:struct_mon_prot"/>
<xsd:field xpath="@pdbx_id"/>
</xsd:key>
<xsd:key name="struct_mon_prot_cisKey_0">
<xsd:selector xpath="VRPTx:struct_mon_prot_cisCategory/VRPTx:struct_mon_prot_cis"/>
<xsd:field xpath="@pdbx_id"/>
</xsd:key>
<xsd:key name="struct_ncs_domKey_0">
<xsd:selector xpath="VRPTx:struct_ncs_domCategory/VRPTx:struct_ncs_dom"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@pdbx_ens_id"/>
</xsd:key>
<xsd:keyref name="struct_ncs_domKeyref_1_0_0_0" refer=" VRPTx:struct_ncs_domKey_0 ">
<xsd:selector xpath="VRPTx:struct_ncs_dom_limCategory/VRPTx:struct_ncs_dom_lim"/>
<xsd:field xpath="@dom_id"/>
<xsd:field xpath="@pdbx_ens_id"/>
</xsd:keyref>
<xsd:key name="struct_ncs_dom_limKey_0">
<xsd:selector xpath="VRPTx:struct_ncs_dom_limCategory/VRPTx:struct_ncs_dom_lim"/>
<xsd:field xpath="@dom_id"/>
<xsd:field xpath="@pdbx_component_id"/>
<xsd:field xpath="@pdbx_ens_id"/>
</xsd:key>
<xsd:key name="struct_ncs_ensKey_0">
<xsd:selector xpath="VRPTx:struct_ncs_ensCategory/VRPTx:struct_ncs_ens"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="struct_ncs_ensKeyref_0_0_0_0" refer=" VRPTx:struct_ncs_ensKey_0 ">
<xsd:selector xpath="VRPTx:struct_ncs_domCategory/VRPTx:struct_ncs_dom"/>
<xsd:field xpath="@pdbx_ens_id"/>
</xsd:keyref>
<xsd:keyref name="struct_ncs_ensKeyref_0_0_1_0" refer=" VRPTx:struct_ncs_ensKey_0 ">
<xsd:selector xpath="VRPTx:struct_ncs_ens_genCategory/VRPTx:struct_ncs_ens_gen"/>
<xsd:field xpath="@ens_id"/>
</xsd:keyref>
<xsd:key name="struct_ncs_ens_genKey_0">
<xsd:selector xpath="VRPTx:struct_ncs_ens_genCategory/VRPTx:struct_ncs_ens_gen"/>
<xsd:field xpath="@dom_id_1"/>
<xsd:field xpath="@dom_id_2"/>
<xsd:field xpath="@ens_id"/>
<xsd:field xpath="@oper_id"/>
</xsd:key>
<xsd:key name="struct_ncs_operKey_0">
<xsd:selector xpath="VRPTx:struct_ncs_operCategory/VRPTx:struct_ncs_oper"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="struct_ncs_operKeyref_0_0_0_0" refer=" VRPTx:struct_ncs_operKey_0 ">
<xsd:selector xpath="VRPTx:struct_ncs_ens_genCategory/VRPTx:struct_ncs_ens_gen"/>
<xsd:field xpath="@oper_id"/>
</xsd:keyref>
<xsd:key name="struct_refKey_0">
<xsd:selector xpath="VRPTx:struct_refCategory/VRPTx:struct_ref"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="struct_refKeyref_0_0_0_0" refer=" VRPTx:struct_refKey_0 ">
<xsd:selector xpath="VRPTx:struct_ref_seqCategory/VRPTx:struct_ref_seq"/>
<xsd:field xpath="VRPTx:ref_id"/>
</xsd:keyref>
<xsd:key name="struct_ref_seqKey_0">
<xsd:selector xpath="VRPTx:struct_ref_seqCategory/VRPTx:struct_ref_seq"/>
<xsd:field xpath="@align_id"/>
</xsd:key>
<xsd:keyref name="struct_ref_seqKeyref_0_0_0_0" refer=" VRPTx:struct_ref_seqKey_0 ">
<xsd:selector xpath="VRPTx:struct_ref_seq_difCategory/VRPTx:struct_ref_seq_dif"/>
<xsd:field xpath="VRPTx:align_id"/>
</xsd:keyref>
<xsd:key name="struct_ref_seq_difKey_0">
<xsd:selector xpath="VRPTx:struct_ref_seq_difCategory/VRPTx:struct_ref_seq_dif"/>
<xsd:field xpath="@pdbx_ordinal"/>
</xsd:key>
<xsd:key name="struct_sheetKey_0">
<xsd:selector xpath="VRPTx:struct_sheetCategory/VRPTx:struct_sheet"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="struct_sheetKeyref_0_0_0_0" refer=" VRPTx:struct_sheetKey_0 ">
<xsd:selector xpath="VRPTx:pdbx_struct_sheet_hbondCategory/VRPTx:pdbx_struct_sheet_hbond"/>
<xsd:field xpath="@sheet_id"/>
</xsd:keyref>
<xsd:keyref name="struct_sheetKeyref_0_0_1_0" refer=" VRPTx:struct_sheetKey_0 ">
<xsd:selector xpath="VRPTx:struct_sheet_hbondCategory/VRPTx:struct_sheet_hbond"/>
<xsd:field xpath="@sheet_id"/>
</xsd:keyref>
<xsd:keyref name="struct_sheetKeyref_0_0_2_0" refer=" VRPTx:struct_sheetKey_0 ">
<xsd:selector xpath="VRPTx:struct_sheet_orderCategory/VRPTx:struct_sheet_order"/>
<xsd:field xpath="@sheet_id"/>
</xsd:keyref>
<xsd:keyref name="struct_sheetKeyref_0_0_3_0" refer=" VRPTx:struct_sheetKey_0 ">
<xsd:selector xpath="VRPTx:struct_sheet_rangeCategory/VRPTx:struct_sheet_range"/>
<xsd:field xpath="@sheet_id"/>
</xsd:keyref>
<xsd:keyref name="struct_sheetKeyref_0_0_4_0" refer=" VRPTx:struct_sheetKey_0 ">
<xsd:selector xpath="VRPTx:struct_sheet_topologyCategory/VRPTx:struct_sheet_topology"/>
<xsd:field xpath="@sheet_id"/>
</xsd:keyref>
<xsd:key name="struct_sheet_hbondKey_0">
<xsd:selector xpath="VRPTx:struct_sheet_hbondCategory/VRPTx:struct_sheet_hbond"/>
<xsd:field xpath="@range_id_1"/>
<xsd:field xpath="@range_id_2"/>
<xsd:field xpath="@sheet_id"/>
</xsd:key>
<xsd:key name="struct_sheet_orderKey_0">
<xsd:selector xpath="VRPTx:struct_sheet_orderCategory/VRPTx:struct_sheet_order"/>
<xsd:field xpath="@range_id_1"/>
<xsd:field xpath="@range_id_2"/>
<xsd:field xpath="@sheet_id"/>
</xsd:key>
<xsd:key name="struct_sheet_rangeKey_0">
<xsd:selector xpath="VRPTx:struct_sheet_rangeCategory/VRPTx:struct_sheet_range"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@sheet_id"/>
</xsd:key>
<xsd:key name="struct_sheet_topologyKey_0">
<xsd:selector xpath="VRPTx:struct_sheet_topologyCategory/VRPTx:struct_sheet_topology"/>
<xsd:field xpath="@range_id_1"/>
<xsd:field xpath="@range_id_2"/>
<xsd:field xpath="@sheet_id"/>
</xsd:key>
<xsd:key name="struct_siteKey_0">
<xsd:selector xpath="VRPTx:struct_siteCategory/VRPTx:struct_site"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:keyref name="struct_siteKeyref_0_0_0_0" refer=" VRPTx:struct_siteKey_0 ">
<xsd:selector xpath="VRPTx:struct_site_genCategory/VRPTx:struct_site_gen"/>
<xsd:field xpath="@site_id"/>
</xsd:keyref>
<xsd:keyref name="struct_siteKeyref_0_0_1_0" refer=" VRPTx:struct_siteKey_0 ">
<xsd:selector xpath="VRPTx:struct_site_viewCategory/VRPTx:struct_site_view"/>
<xsd:field xpath="VRPTx:site_id"/>
</xsd:keyref>
<xsd:key name="struct_site_genKey_0">
<xsd:selector xpath="VRPTx:struct_site_genCategory/VRPTx:struct_site_gen"/>
<xsd:field xpath="@id"/>
<xsd:field xpath="@site_id"/>
</xsd:key>
<xsd:key name="struct_site_viewKey_0">
<xsd:selector xpath="VRPTx:struct_site_viewCategory/VRPTx:struct_site_view"/>
<xsd:field xpath="@id"/>
</xsd:key>
<xsd:key name="symmetryKey_0">
<xsd:selector xpath="VRPTx:symmetryCategory/VRPTx:symmetry"/>
<xsd:field xpath="@entry_id"/>
</xsd:key>
<xsd:key name="symmetry_equivKey_0">
<xsd:selector xpath="VRPTx:symmetry_equivCategory/VRPTx:symmetry_equiv"/>
<xsd:field xpath="@id"/>
</xsd:key>
</xsd:element>
top

Type Definitions

Complex Type: datablockType

Super-types: None
Sub-types: None
Name datablockType
Abstract no
XML Instance Representation
<...
datablockName=" xsd:string [0..1]">
Start All [1]
<VRPTx:diffrnCategory> VRPTx:diffrnType </VRPTx:diffrnCategory> [0..1]
<VRPTx:diffrn_attenuatorCategory> VRPTx:diffrn_attenuatorType </VRPTx:diffrn_attenuatorCategory> [0..1]
<VRPTx:diffrn_detectorCategory> VRPTx:diffrn_detectorType </VRPTx:diffrn_detectorCategory> [0..1]
<VRPTx:diffrn_measurementCategory> VRPTx:diffrn_measurementType </VRPTx:diffrn_measurementCategory> [0..1]
<VRPTx:diffrn_orient_matrixCategory> VRPTx:diffrn_orient_matrixType </VRPTx:diffrn_orient_matrixCategory> [0..1]
<VRPTx:diffrn_orient_reflnCategory> VRPTx:diffrn_orient_reflnType </VRPTx:diffrn_orient_reflnCategory> [0..1]
<VRPTx:diffrn_radiationCategory> VRPTx:diffrn_radiationType </VRPTx:diffrn_radiationCategory> [0..1]
<VRPTx:diffrn_radiation_wavelengthCategory> VRPTx:diffrn_radiation_wavelengthType </VRPTx:diffrn_radiation_wavelengthCategory> [0..1]
<VRPTx:diffrn_reflnCategory> VRPTx:diffrn_reflnType </VRPTx:diffrn_reflnCategory> [0..1]
<VRPTx:diffrn_reflnsCategory> VRPTx:diffrn_reflnsType </VRPTx:diffrn_reflnsCategory> [0..1]
<VRPTx:diffrn_reflns_classCategory> VRPTx:diffrn_reflns_classType </VRPTx:diffrn_reflns_classCategory> [0..1]
<VRPTx:diffrn_scale_groupCategory> VRPTx:diffrn_scale_groupType </VRPTx:diffrn_scale_groupCategory> [0..1]
<VRPTx:diffrn_sourceCategory> VRPTx:diffrn_sourceType </VRPTx:diffrn_sourceCategory> [0..1]
<VRPTx:diffrn_standard_reflnCategory> VRPTx:diffrn_standard_reflnType </VRPTx:diffrn_standard_reflnCategory> [0..1]
<VRPTx:diffrn_standardsCategory> VRPTx:diffrn_standardsType </VRPTx:diffrn_standardsCategory> [0..1]
<VRPTx:em_2d_crystal_entityCategory> VRPTx:em_2d_crystal_entityType </VRPTx:em_2d_crystal_entityCategory> [0..1]
<VRPTx:em_3d_crystal_entityCategory> VRPTx:em_3d_crystal_entityType </VRPTx:em_3d_crystal_entityCategory> [0..1]
<VRPTx:em_3d_fittingCategory> VRPTx:em_3d_fittingType </VRPTx:em_3d_fittingCategory> [0..1]
<VRPTx:em_3d_fitting_listCategory> VRPTx:em_3d_fitting_listType </VRPTx:em_3d_fitting_listCategory> [0..1]
<VRPTx:em_3d_reconstructionCategory> VRPTx:em_3d_reconstructionType </VRPTx:em_3d_reconstructionCategory> [0..1]
<VRPTx:em_adminCategory> VRPTx:em_adminType </VRPTx:em_adminCategory> [0..1]
<VRPTx:em_bufferCategory> VRPTx:em_bufferType </VRPTx:em_bufferCategory> [0..1]
<VRPTx:em_buffer_componentCategory> VRPTx:em_buffer_componentType </VRPTx:em_buffer_componentCategory> [0..1]
<VRPTx:em_crystal_formationCategory> VRPTx:em_crystal_formationType </VRPTx:em_crystal_formationCategory> [0..1]
<VRPTx:em_ctf_correctionCategory> VRPTx:em_ctf_correctionType </VRPTx:em_ctf_correctionCategory> [0..1]
<VRPTx:em_diffractionCategory> VRPTx:em_diffractionType </VRPTx:em_diffractionCategory> [0..1]
<VRPTx:em_diffraction_shellCategory> VRPTx:em_diffraction_shellType </VRPTx:em_diffraction_shellCategory> [0..1]
<VRPTx:em_diffraction_statsCategory> VRPTx:em_diffraction_statsType </VRPTx:em_diffraction_statsCategory> [0..1]
<VRPTx:em_embeddingCategory> VRPTx:em_embeddingType </VRPTx:em_embeddingCategory> [0..1]
<VRPTx:em_entity_assemblyCategory> VRPTx:em_entity_assemblyType </VRPTx:em_entity_assemblyCategory> [0..1]
<VRPTx:em_entity_assembly_molwtCategory> VRPTx:em_entity_assembly_molwtType </VRPTx:em_entity_assembly_molwtCategory> [0..1]
<VRPTx:em_entity_assembly_naturalsourceCategory> VRPTx:em_entity_assembly_naturalsourceType </VRPTx:em_entity_assembly_naturalsourceCategory> [0..1]
<VRPTx:em_entity_assembly_recombinantCategory> VRPTx:em_entity_assembly_recombinantType </VRPTx:em_entity_assembly_recombinantCategory> [0..1]
<VRPTx:em_entity_assembly_syntheticCategory> VRPTx:em_entity_assembly_syntheticType </VRPTx:em_entity_assembly_syntheticCategory> [0..1]
<VRPTx:em_experimentCategory> VRPTx:em_experimentType </VRPTx:em_experimentCategory> [0..1]
<VRPTx:em_helical_entityCategory> VRPTx:em_helical_entityType </VRPTx:em_helical_entityCategory> [0..1]
<VRPTx:em_image_processingCategory> VRPTx:em_image_processingType </VRPTx:em_image_processingCategory> [0..1]
<VRPTx:em_image_recordingCategory> VRPTx:em_image_recordingType </VRPTx:em_image_recordingCategory> [0..1]
<VRPTx:em_image_scansCategory> VRPTx:em_image_scansType </VRPTx:em_image_scansCategory> [0..1]
<VRPTx:em_imagingCategory> VRPTx:em_imagingType </VRPTx:em_imagingCategory> [0..1]
<VRPTx:em_imaging_opticsCategory> VRPTx:em_imaging_opticsType </VRPTx:em_imaging_opticsCategory> [0..1]
<VRPTx:em_particle_selectionCategory> VRPTx:em_particle_selectionType </VRPTx:em_particle_selectionCategory> [0..1]
<VRPTx:em_single_particle_entityCategory> VRPTx:em_single_particle_entityType </VRPTx:em_single_particle_entityCategory> [0..1]
<VRPTx:em_softwareCategory> VRPTx:em_softwareType </VRPTx:em_softwareCategory> [0..1]
<VRPTx:em_specimenCategory> VRPTx:em_specimenType </VRPTx:em_specimenCategory> [0..1]
<VRPTx:em_stainingCategory> VRPTx:em_stainingType </VRPTx:em_stainingCategory> [0..1]
<VRPTx:em_virus_entityCategory> VRPTx:em_virus_entityType </VRPTx:em_virus_entityCategory> [0..1]
<VRPTx:em_virus_natural_hostCategory> VRPTx:em_virus_natural_hostType </VRPTx:em_virus_natural_hostCategory> [0..1]
<VRPTx:em_virus_shellCategory> VRPTx:em_virus_shellType </VRPTx:em_virus_shellCategory> [0..1]
<VRPTx:em_virus_syntheticCategory> VRPTx:em_virus_syntheticType </VRPTx:em_virus_syntheticCategory> [0..1]
<VRPTx:em_vitrificationCategory> VRPTx:em_vitrificationType </VRPTx:em_vitrificationCategory> [0..1]
<VRPTx:em_volume_selectionCategory> VRPTx:em_volume_selectionType </VRPTx:em_volume_selectionCategory> [0..1]
<VRPTx:entityCategory> VRPTx:entityType </VRPTx:entityCategory> [0..1]
<VRPTx:entity_name_comCategory> VRPTx:entity_name_comType </VRPTx:entity_name_comCategory> [0..1]
<VRPTx:entity_name_sysCategory> VRPTx:entity_name_sysType </VRPTx:entity_name_sysCategory> [0..1]
<VRPTx:entity_polyCategory> VRPTx:entity_polyType </VRPTx:entity_polyCategory> [0..1]
<VRPTx:entity_poly_seqCategory> VRPTx:entity_poly_seqType </VRPTx:entity_poly_seqCategory> [0..1]
<VRPTx:entryCategory> VRPTx:entryType </VRPTx:entryCategory> [0..1]
<VRPTx:entry_linkCategory> VRPTx:entry_linkType </VRPTx:entry_linkCategory> [0..1]
<VRPTx:exptlCategory> VRPTx:exptlType </VRPTx:exptlCategory> [0..1]
<VRPTx:ndb_struct_conf_naCategory> VRPTx:ndb_struct_conf_naType </VRPTx:ndb_struct_conf_naCategory> [0..1]
<VRPTx:ndb_struct_na_base_pairCategory> VRPTx:ndb_struct_na_base_pairType </VRPTx:ndb_struct_na_base_pairCategory> [0..1]
<VRPTx:ndb_struct_na_base_pair_stepCategory> VRPTx:ndb_struct_na_base_pair_stepType </VRPTx:ndb_struct_na_base_pair_stepCategory> [0..1]
<VRPTx:pdbx_audit_authorCategory> VRPTx:pdbx_audit_authorType </VRPTx:pdbx_audit_authorCategory> [0..1]
<VRPTx:pdbx_audit_revision_categoryCategory> VRPTx:pdbx_audit_revision_categoryType </VRPTx:pdbx_audit_revision_categoryCategory> [0..1]
<VRPTx:pdbx_audit_revision_detailsCategory> VRPTx:pdbx_audit_revision_detailsType </VRPTx:pdbx_audit_revision_detailsCategory> [0..1]
<VRPTx:pdbx_audit_revision_groupCategory> VRPTx:pdbx_audit_revision_groupType </VRPTx:pdbx_audit_revision_groupCategory> [0..1]
<VRPTx:pdbx_audit_revision_historyCategory> VRPTx:pdbx_audit_revision_historyType </VRPTx:pdbx_audit_revision_historyCategory> [0..1]
<VRPTx:pdbx_audit_revision_itemCategory> VRPTx:pdbx_audit_revision_itemType </VRPTx:pdbx_audit_revision_itemCategory> [0..1]
<VRPTx:pdbx_bond_distance_limitsCategory> VRPTx:pdbx_bond_distance_limitsType </VRPTx:pdbx_bond_distance_limitsCategory> [0..1]
<VRPTx:pdbx_branch_schemeCategory> VRPTx:pdbx_branch_schemeType </VRPTx:pdbx_branch_schemeCategory> [0..1]
<VRPTx:pdbx_coordinate_modelCategory> VRPTx:pdbx_coordinate_modelType </VRPTx:pdbx_coordinate_modelCategory> [0..1]
<VRPTx:pdbx_database_relatedCategory> VRPTx:pdbx_database_relatedType </VRPTx:pdbx_database_relatedCategory> [0..1]
<VRPTx:pdbx_database_statusCategory> VRPTx:pdbx_database_statusType </VRPTx:pdbx_database_statusCategory> [0..1]
<VRPTx:pdbx_dcc_densityCategory> VRPTx:pdbx_dcc_densityType </VRPTx:pdbx_dcc_densityCategory> [0..1]
<VRPTx:pdbx_dcc_density_corrCategory> VRPTx:pdbx_dcc_density_corrType </VRPTx:pdbx_dcc_density_corrCategory> [0..1]
<VRPTx:pdbx_dcc_entity_geometryCategory> VRPTx:pdbx_dcc_entity_geometryType </VRPTx:pdbx_dcc_entity_geometryCategory> [0..1]
<VRPTx:pdbx_dcc_geometryCategory> VRPTx:pdbx_dcc_geometryType </VRPTx:pdbx_dcc_geometryCategory> [0..1]
<VRPTx:pdbx_dcc_mapCategory> VRPTx:pdbx_dcc_mapType </VRPTx:pdbx_dcc_mapCategory> [0..1]
<VRPTx:pdbx_dcc_map_overallCategory> VRPTx:pdbx_dcc_map_overallType </VRPTx:pdbx_dcc_map_overallCategory> [0..1]
<VRPTx:pdbx_dcc_mapmanCategory> VRPTx:pdbx_dcc_mapmanType </VRPTx:pdbx_dcc_mapmanCategory> [0..1]
<VRPTx:pdbx_dcc_mon_geometryCategory> VRPTx:pdbx_dcc_mon_geometryType </VRPTx:pdbx_dcc_mon_geometryCategory> [0..1]
<VRPTx:pdbx_dcc_rscc_mapmanCategory> VRPTx:pdbx_dcc_rscc_mapmanType </VRPTx:pdbx_dcc_rscc_mapmanCategory> [0..1]
<VRPTx:pdbx_dcc_rscc_mapman_overallCategory> VRPTx:pdbx_dcc_rscc_mapman_overallType </VRPTx:pdbx_dcc_rscc_mapman_overallCategory> [0..1]
<VRPTx:pdbx_diffrn_reflns_shellCategory> VRPTx:pdbx_diffrn_reflns_shellType </VRPTx:pdbx_diffrn_reflns_shellCategory> [0..1]
<VRPTx:pdbx_distant_solvent_atomsCategory> VRPTx:pdbx_distant_solvent_atomsType </VRPTx:pdbx_distant_solvent_atomsCategory> [0..1]
<VRPTx:pdbx_domainCategory> VRPTx:pdbx_domainType </VRPTx:pdbx_domainCategory> [0..1]
<VRPTx:pdbx_domain_rangeCategory> VRPTx:pdbx_domain_rangeType </VRPTx:pdbx_domain_rangeCategory> [0..1]
<VRPTx:pdbx_em_atom_inclusionCategory> VRPTx:pdbx_em_atom_inclusionType </VRPTx:pdbx_em_atom_inclusionCategory> [0..1]
<VRPTx:pdbx_em_atom_inclusion_markerCategory> VRPTx:pdbx_em_atom_inclusion_markerType </VRPTx:pdbx_em_atom_inclusion_markerCategory> [0..1]
<VRPTx:pdbx_em_density_distributionCategory> VRPTx:pdbx_em_density_distributionType </VRPTx:pdbx_em_density_distributionCategory> [0..1]
<VRPTx:pdbx_em_density_distribution_markerCategory> VRPTx:pdbx_em_density_distribution_markerType </VRPTx:pdbx_em_density_distribution_markerCategory> [0..1]
<VRPTx:pdbx_em_fsc_curveCategory> VRPTx:pdbx_em_fsc_curveType </VRPTx:pdbx_em_fsc_curveCategory> [0..1]
<VRPTx:pdbx_em_fsc_curve_markerCategory> VRPTx:pdbx_em_fsc_curve_markerType </VRPTx:pdbx_em_fsc_curve_markerCategory> [0..1]
<VRPTx:pdbx_em_fsc_cutoff_curveCategory> VRPTx:pdbx_em_fsc_cutoff_curveType </VRPTx:pdbx_em_fsc_cutoff_curveCategory> [0..1]
<VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory> VRPTx:pdbx_em_fsc_cutoff_curve_markerType </VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory> [0..1]
<VRPTx:pdbx_em_fsc_resolutionCategory> VRPTx:pdbx_em_fsc_resolutionType </VRPTx:pdbx_em_fsc_resolutionCategory> [0..1]
<VRPTx:pdbx_em_rapsCategory> VRPTx:pdbx_em_rapsType </VRPTx:pdbx_em_rapsCategory> [0..1]
<VRPTx:pdbx_em_raps_markerCategory> VRPTx:pdbx_em_raps_markerType </VRPTx:pdbx_em_raps_markerCategory> [0..1]
<VRPTx:pdbx_em_raw_rapsCategory> VRPTx:pdbx_em_raw_rapsType </VRPTx:pdbx_em_raw_rapsCategory> [0..1]
<VRPTx:pdbx_em_raw_raps_markerCategory> VRPTx:pdbx_em_raw_raps_markerType </VRPTx:pdbx_em_raw_raps_markerCategory> [0..1]
<VRPTx:pdbx_em_validate_map_modelCategory> VRPTx:pdbx_em_validate_map_modelType </VRPTx:pdbx_em_validate_map_modelCategory> [0..1]
<VRPTx:pdbx_em_validate_map_model_entityCategory> VRPTx:pdbx_em_validate_map_model_entityType </VRPTx:pdbx_em_validate_map_model_entityCategory> [0..1]
<VRPTx:pdbx_em_validate_map_model_overallCategory> VRPTx:pdbx_em_validate_map_model_overallType </VRPTx:pdbx_em_validate_map_model_overallCategory> [0..1]
<VRPTx:pdbx_em_volume_estimateCategory> VRPTx:pdbx_em_volume_estimateType </VRPTx:pdbx_em_volume_estimateCategory> [0..1]
<VRPTx:pdbx_em_volume_estimate_markerCategory> VRPTx:pdbx_em_volume_estimate_markerType </VRPTx:pdbx_em_volume_estimate_markerCategory> [0..1]
<VRPTx:pdbx_entity_assemblyCategory> VRPTx:pdbx_entity_assemblyType </VRPTx:pdbx_entity_assemblyCategory> [0..1]
<VRPTx:pdbx_entity_branchCategory> VRPTx:pdbx_entity_branchType </VRPTx:pdbx_entity_branchCategory> [0..1]
<VRPTx:pdbx_entity_branch_descriptorCategory> VRPTx:pdbx_entity_branch_descriptorType </VRPTx:pdbx_entity_branch_descriptorCategory> [0..1]
<VRPTx:pdbx_entity_branch_linkCategory> VRPTx:pdbx_entity_branch_linkType </VRPTx:pdbx_entity_branch_linkCategory> [0..1]
<VRPTx:pdbx_entity_branch_listCategory> VRPTx:pdbx_entity_branch_listType </VRPTx:pdbx_entity_branch_listCategory> [0..1]
<VRPTx:pdbx_entity_descriptorCategory> VRPTx:pdbx_entity_descriptorType </VRPTx:pdbx_entity_descriptorCategory> [0..1]
<VRPTx:pdbx_entity_nonpolyCategory> VRPTx:pdbx_entity_nonpolyType </VRPTx:pdbx_entity_nonpolyCategory> [0..1]
<VRPTx:pdbx_entity_poly_comp_link_listCategory> VRPTx:pdbx_entity_poly_comp_link_listType </VRPTx:pdbx_entity_poly_comp_link_listCategory> [0..1]
<VRPTx:pdbx_entry_detailsCategory> VRPTx:pdbx_entry_detailsType </VRPTx:pdbx_entry_detailsCategory> [0..1]
<VRPTx:pdbx_helical_symmetryCategory> VRPTx:pdbx_helical_symmetryType </VRPTx:pdbx_helical_symmetryCategory> [0..1]
<VRPTx:pdbx_missing_nmr_star_itemCategory> VRPTx:pdbx_missing_nmr_star_itemType </VRPTx:pdbx_missing_nmr_star_itemCategory> [0..1]
<VRPTx:pdbx_nmr_assigned_chem_shift_listCategory> VRPTx:pdbx_nmr_assigned_chem_shift_listType </VRPTx:pdbx_nmr_assigned_chem_shift_listCategory> [0..1]
<VRPTx:pdbx_nmr_chem_shift_annotationCategory> VRPTx:pdbx_nmr_chem_shift_annotationType </VRPTx:pdbx_nmr_chem_shift_annotationCategory> [0..1]
<VRPTx:pdbx_nmr_chem_shift_completenessCategory> VRPTx:pdbx_nmr_chem_shift_completenessType </VRPTx:pdbx_nmr_chem_shift_completenessCategory> [0..1]
<VRPTx:pdbx_nmr_chem_shift_re_offsetCategory> VRPTx:pdbx_nmr_chem_shift_re_offsetType </VRPTx:pdbx_nmr_chem_shift_re_offsetCategory> [0..1]
<VRPTx:pdbx_nmr_constraintsCategory> VRPTx:pdbx_nmr_constraintsType </VRPTx:pdbx_nmr_constraintsCategory> [0..1]
<VRPTx:pdbx_nmr_detailsCategory> VRPTx:pdbx_nmr_detailsType </VRPTx:pdbx_nmr_detailsCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violationCategory> VRPTx:pdbx_nmr_dihedral_angle_violationType </VRPTx:pdbx_nmr_dihedral_angle_violationCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violation_ensembleCategory> VRPTx:pdbx_nmr_dihedral_angle_violation_ensembleType </VRPTx:pdbx_nmr_dihedral_angle_violation_ensembleCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violation_modelCategory> VRPTx:pdbx_nmr_dihedral_angle_violation_modelType </VRPTx:pdbx_nmr_dihedral_angle_violation_modelCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violation_pluralCategory> VRPTx:pdbx_nmr_dihedral_angle_violation_pluralType </VRPTx:pdbx_nmr_dihedral_angle_violation_pluralCategory> [0..1]
<VRPTx:pdbx_nmr_dihedral_angle_violation_summaryCategory> VRPTx:pdbx_nmr_dihedral_angle_violation_summaryType </VRPTx:pdbx_nmr_dihedral_angle_violation_summaryCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violationCategory> VRPTx:pdbx_nmr_distance_violationType </VRPTx:pdbx_nmr_distance_violationCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violation_ensembleCategory> VRPTx:pdbx_nmr_distance_violation_ensembleType </VRPTx:pdbx_nmr_distance_violation_ensembleCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violation_modelCategory> VRPTx:pdbx_nmr_distance_violation_modelType </VRPTx:pdbx_nmr_distance_violation_modelCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violation_pluralCategory> VRPTx:pdbx_nmr_distance_violation_pluralType </VRPTx:pdbx_nmr_distance_violation_pluralCategory> [0..1]
<VRPTx:pdbx_nmr_distance_violation_summaryCategory> VRPTx:pdbx_nmr_distance_violation_summaryType </VRPTx:pdbx_nmr_distance_violation_summaryCategory> [0..1]
<VRPTx:pdbx_nmr_ensembleCategory> VRPTx:pdbx_nmr_ensembleType </VRPTx:pdbx_nmr_ensembleCategory> [0..1]
<VRPTx:pdbx_nmr_ensemble_rmsCategory> VRPTx:pdbx_nmr_ensemble_rmsType </VRPTx:pdbx_nmr_ensemble_rmsCategory> [0..1]
<VRPTx:pdbx_nmr_exptlCategory> VRPTx:pdbx_nmr_exptlType </VRPTx:pdbx_nmr_exptlCategory> [0..1]
<VRPTx:pdbx_nmr_exptl_sampleCategory> VRPTx:pdbx_nmr_exptl_sampleType </VRPTx:pdbx_nmr_exptl_sampleCategory> [0..1]
<VRPTx:pdbx_nmr_exptl_sample_conditionsCategory> VRPTx:pdbx_nmr_exptl_sample_conditionsType </VRPTx:pdbx_nmr_exptl_sample_conditionsCategory> [0..1]
<VRPTx:pdbx_nmr_force_constantsCategory> VRPTx:pdbx_nmr_force_constantsType </VRPTx:pdbx_nmr_force_constantsCategory> [0..1]
<VRPTx:pdbx_nmr_refineCategory> VRPTx:pdbx_nmr_refineType </VRPTx:pdbx_nmr_refineCategory> [0..1]
<VRPTx:pdbx_nmr_representativeCategory> VRPTx:pdbx_nmr_representativeType </VRPTx:pdbx_nmr_representativeCategory> [0..1]
<VRPTx:pdbx_nmr_restraint_listCategory> VRPTx:pdbx_nmr_restraint_listType </VRPTx:pdbx_nmr_restraint_listCategory> [0..1]
<VRPTx:pdbx_nmr_restraint_summaryCategory> VRPTx:pdbx_nmr_restraint_summaryType </VRPTx:pdbx_nmr_restraint_summaryCategory> [0..1]
<VRPTx:pdbx_nmr_restraint_violationCategory> VRPTx:pdbx_nmr_restraint_violationType </VRPTx:pdbx_nmr_restraint_violationCategory> [0..1]
<VRPTx:pdbx_nmr_softwareCategory> VRPTx:pdbx_nmr_softwareType </VRPTx:pdbx_nmr_softwareCategory> [0..1]
<VRPTx:pdbx_nmr_spectrometerCategory> VRPTx:pdbx_nmr_spectrometerType </VRPTx:pdbx_nmr_spectrometerCategory> [0..1]
<VRPTx:pdbx_nmr_unmapped_chem_shiftCategory> VRPTx:pdbx_nmr_unmapped_chem_shiftType </VRPTx:pdbx_nmr_unmapped_chem_shiftCategory> [0..1]
<VRPTx:pdbx_nmr_unparsed_chem_shiftCategory> VRPTx:pdbx_nmr_unparsed_chem_shiftType </VRPTx:pdbx_nmr_unparsed_chem_shiftCategory> [0..1]
<VRPTx:pdbx_nonpoly_schemeCategory> VRPTx:pdbx_nonpoly_schemeType </VRPTx:pdbx_nonpoly_schemeCategory> [0..1]
<VRPTx:pdbx_percentile_conditionsCategory> VRPTx:pdbx_percentile_conditionsType </VRPTx:pdbx_percentile_conditionsCategory> [0..1]
<VRPTx:pdbx_percentile_entity_viewCategory> VRPTx:pdbx_percentile_entity_viewType </VRPTx:pdbx_percentile_entity_viewCategory> [0..1]
<VRPTx:pdbx_percentile_listCategory> VRPTx:pdbx_percentile_listType </VRPTx:pdbx_percentile_listCategory> [0..1]
<VRPTx:pdbx_percentile_viewCategory> VRPTx:pdbx_percentile_viewType </VRPTx:pdbx_percentile_viewCategory> [0..1]
<VRPTx:pdbx_phasing_MAD_setCategory> VRPTx:pdbx_phasing_MAD_setType </VRPTx:pdbx_phasing_MAD_setCategory> [0..1]
<VRPTx:pdbx_phasing_MAD_set_shellCategory> VRPTx:pdbx_phasing_MAD_set_shellType </VRPTx:pdbx_phasing_MAD_set_shellCategory> [0..1]
<VRPTx:pdbx_phasing_MAD_set_siteCategory> VRPTx:pdbx_phasing_MAD_set_siteType </VRPTx:pdbx_phasing_MAD_set_siteCategory> [0..1]
<VRPTx:pdbx_phasing_MAD_shellCategory> VRPTx:pdbx_phasing_MAD_shellType </VRPTx:pdbx_phasing_MAD_shellCategory> [0..1]
<VRPTx:pdbx_phasing_MRCategory> VRPTx:pdbx_phasing_MRType </VRPTx:pdbx_phasing_MRCategory> [0..1]
<VRPTx:pdbx_phasing_dmCategory> VRPTx:pdbx_phasing_dmType </VRPTx:pdbx_phasing_dmCategory> [0..1]
<VRPTx:pdbx_phasing_dm_shellCategory> VRPTx:pdbx_phasing_dm_shellType </VRPTx:pdbx_phasing_dm_shellCategory> [0..1]
<VRPTx:pdbx_point_symmetryCategory> VRPTx:pdbx_point_symmetryType </VRPTx:pdbx_point_symmetryCategory> [0..1]
<VRPTx:pdbx_poly_seq_schemeCategory> VRPTx:pdbx_poly_seq_schemeType </VRPTx:pdbx_poly_seq_schemeCategory> [0..1]
<VRPTx:pdbx_re_refinementCategory> VRPTx:pdbx_re_refinementType </VRPTx:pdbx_re_refinementCategory> [0..1]
<VRPTx:pdbx_refineCategory> VRPTx:pdbx_refineType </VRPTx:pdbx_refineCategory> [0..1]
<VRPTx:pdbx_refine_componentCategory> VRPTx:pdbx_refine_componentType </VRPTx:pdbx_refine_componentCategory> [0..1]
<VRPTx:pdbx_refine_tlsCategory> VRPTx:pdbx_refine_tlsType </VRPTx:pdbx_refine_tlsCategory> [0..1]
<VRPTx:pdbx_refine_tls_groupCategory> VRPTx:pdbx_refine_tls_groupType </VRPTx:pdbx_refine_tls_groupCategory> [0..1]
<VRPTx:pdbx_refln_signal_binningCategory> VRPTx:pdbx_refln_signal_binningType </VRPTx:pdbx_refln_signal_binningCategory> [0..1]
<VRPTx:pdbx_reflns_twinCategory> VRPTx:pdbx_reflns_twinType </VRPTx:pdbx_reflns_twinCategory> [0..1]
<VRPTx:pdbx_sequence_rangeCategory> VRPTx:pdbx_sequence_rangeType </VRPTx:pdbx_sequence_rangeCategory> [0..1]
<VRPTx:pdbx_sifts_unp_segmentsCategory> VRPTx:pdbx_sifts_unp_segmentsType </VRPTx:pdbx_sifts_unp_segmentsCategory> [0..1]
<VRPTx:pdbx_sifts_xref_dbCategory> VRPTx:pdbx_sifts_xref_dbType </VRPTx:pdbx_sifts_xref_dbCategory> [0..1]
<VRPTx:pdbx_sifts_xref_db_segmentsCategory> VRPTx:pdbx_sifts_xref_db_segmentsType </VRPTx:pdbx_sifts_xref_db_segmentsCategory> [0..1]
<VRPTx:pdbx_soln_scatterCategory> VRPTx:pdbx_soln_scatterType </VRPTx:pdbx_soln_scatterCategory> [0..1]
<VRPTx:pdbx_soln_scatter_modelCategory> VRPTx:pdbx_soln_scatter_modelType </VRPTx:pdbx_soln_scatter_modelCategory> [0..1]
<VRPTx:pdbx_struct_assemblyCategory> VRPTx:pdbx_struct_assemblyType </VRPTx:pdbx_struct_assemblyCategory> [0..1]
<VRPTx:pdbx_struct_assembly_genCategory> VRPTx:pdbx_struct_assembly_genType </VRPTx:pdbx_struct_assembly_genCategory> [0..1]
<VRPTx:pdbx_struct_assembly_propCategory> VRPTx:pdbx_struct_assembly_propType </VRPTx:pdbx_struct_assembly_propCategory> [0..1]
<VRPTx:pdbx_struct_asym_genCategory> VRPTx:pdbx_struct_asym_genType </VRPTx:pdbx_struct_asym_genCategory> [0..1]
<VRPTx:pdbx_struct_chem_comp_diagnosticsCategory> VRPTx:pdbx_struct_chem_comp_diagnosticsType </VRPTx:pdbx_struct_chem_comp_diagnosticsCategory> [0..1]
<VRPTx:pdbx_struct_conn_angleCategory> VRPTx:pdbx_struct_conn_angleType </VRPTx:pdbx_struct_conn_angleCategory> [0..1]
<VRPTx:pdbx_struct_entity_instCategory> VRPTx:pdbx_struct_entity_instType </VRPTx:pdbx_struct_entity_instCategory> [0..1]
<VRPTx:pdbx_struct_group_component_rangeCategory> VRPTx:pdbx_struct_group_component_rangeType </VRPTx:pdbx_struct_group_component_rangeCategory> [0..1]
<VRPTx:pdbx_struct_group_componentsCategory> VRPTx:pdbx_struct_group_componentsType </VRPTx:pdbx_struct_group_componentsCategory> [0..1]
<VRPTx:pdbx_struct_group_listCategory> VRPTx:pdbx_struct_group_listType </VRPTx:pdbx_struct_group_listCategory> [0..1]
<VRPTx:pdbx_struct_infoCategory> VRPTx:pdbx_struct_infoType </VRPTx:pdbx_struct_infoCategory> [0..1]
<VRPTx:pdbx_struct_legacy_oper_listCategory> VRPTx:pdbx_struct_legacy_oper_listType </VRPTx:pdbx_struct_legacy_oper_listCategory> [0..1]
<VRPTx:pdbx_struct_mod_residueCategory> VRPTx:pdbx_struct_mod_residueType </VRPTx:pdbx_struct_mod_residueCategory> [0..1]
<VRPTx:pdbx_struct_msym_genCategory> VRPTx:pdbx_struct_msym_genType </VRPTx:pdbx_struct_msym_genCategory> [0..1]
<VRPTx:pdbx_struct_nmr_ens_clustCategory> VRPTx:pdbx_struct_nmr_ens_clustType </VRPTx:pdbx_struct_nmr_ens_clustCategory> [0..1]
<VRPTx:pdbx_struct_nmr_ens_clust_genCategory> VRPTx:pdbx_struct_nmr_ens_clust_genType </VRPTx:pdbx_struct_nmr_ens_clust_genCategory> [0..1]
<VRPTx:pdbx_struct_nmr_ens_domCategory> VRPTx:pdbx_struct_nmr_ens_domType </VRPTx:pdbx_struct_nmr_ens_domCategory> [0..1]
<VRPTx:pdbx_struct_nmr_ens_dom_limCategory> VRPTx:pdbx_struct_nmr_ens_dom_limType </VRPTx:pdbx_struct_nmr_ens_dom_limCategory> [0..1]
<VRPTx:pdbx_struct_oper_listCategory> VRPTx:pdbx_struct_oper_listType </VRPTx:pdbx_struct_oper_listCategory> [0..1]
<VRPTx:pdbx_struct_ref_seq_deletionCategory> VRPTx:pdbx_struct_ref_seq_deletionType </VRPTx:pdbx_struct_ref_seq_deletionCategory> [0..1]
<VRPTx:pdbx_struct_ref_seq_insertionCategory> VRPTx:pdbx_struct_ref_seq_insertionType </VRPTx:pdbx_struct_ref_seq_insertionCategory> [0..1]
<VRPTx:pdbx_struct_sheet_hbondCategory> VRPTx:pdbx_struct_sheet_hbondType </VRPTx:pdbx_struct_sheet_hbondCategory> [0..1]
<VRPTx:pdbx_struct_special_symmetryCategory> VRPTx:pdbx_struct_special_symmetryType </VRPTx:pdbx_struct_special_symmetryCategory> [0..1]
<VRPTx:pdbx_unobs_or_zero_occ_atomsCategory> VRPTx:pdbx_unobs_or_zero_occ_atomsType </VRPTx:pdbx_unobs_or_zero_occ_atomsCategory> [0..1]
<VRPTx:pdbx_unobs_or_zero_occ_residuesCategory> VRPTx:pdbx_unobs_or_zero_occ_residuesType </VRPTx:pdbx_unobs_or_zero_occ_residuesCategory> [0..1]
<VRPTx:pdbx_validate_chiralCategory> VRPTx:pdbx_validate_chiralType </VRPTx:pdbx_validate_chiralCategory> [0..1]
<VRPTx:pdbx_validate_close_contactCategory> VRPTx:pdbx_validate_close_contactType </VRPTx:pdbx_validate_close_contactCategory> [0..1]
<VRPTx:pdbx_validate_main_chain_planeCategory> VRPTx:pdbx_validate_main_chain_planeType </VRPTx:pdbx_validate_main_chain_planeCategory> [0..1]
<VRPTx:pdbx_validate_nmr_chem_shiftCategory> VRPTx:pdbx_validate_nmr_chem_shiftType </VRPTx:pdbx_validate_nmr_chem_shiftCategory> [0..1]
<VRPTx:pdbx_validate_peptide_omegaCategory> VRPTx:pdbx_validate_peptide_omegaType </VRPTx:pdbx_validate_peptide_omegaCategory> [0..1]
<VRPTx:pdbx_validate_planesCategory> VRPTx:pdbx_validate_planesType </VRPTx:pdbx_validate_planesCategory> [0..1]
<VRPTx:pdbx_validate_planes_atomCategory> VRPTx:pdbx_validate_planes_atomType </VRPTx:pdbx_validate_planes_atomCategory> [0..1]
<VRPTx:pdbx_validate_polymer_linkageCategory> VRPTx:pdbx_validate_polymer_linkageType </VRPTx:pdbx_validate_polymer_linkageCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_angleCategory> VRPTx:pdbx_validate_rmsd_angleType </VRPTx:pdbx_validate_rmsd_angleCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_bondCategory> VRPTx:pdbx_validate_rmsd_bondType </VRPTx:pdbx_validate_rmsd_bondCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_ringCategory> VRPTx:pdbx_validate_rmsd_ringType </VRPTx:pdbx_validate_rmsd_ringCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_rings_atomCategory> VRPTx:pdbx_validate_rmsd_rings_atomType </VRPTx:pdbx_validate_rmsd_rings_atomCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_torsionCategory> VRPTx:pdbx_validate_rmsd_torsionType </VRPTx:pdbx_validate_rmsd_torsionCategory> [0..1]
<VRPTx:pdbx_validate_rmsd_torsions_atomCategory> VRPTx:pdbx_validate_rmsd_torsions_atomType </VRPTx:pdbx_validate_rmsd_torsions_atomCategory> [0..1]
<VRPTx:pdbx_validate_symm_contactCategory> VRPTx:pdbx_validate_symm_contactType </VRPTx:pdbx_validate_symm_contactCategory> [0..1]
<VRPTx:pdbx_validate_torsionCategory> VRPTx:pdbx_validate_torsionType </VRPTx:pdbx_validate_torsionCategory> [0..1]
<VRPTx:pdbx_validation_softwareCategory> VRPTx:pdbx_validation_softwareType </VRPTx:pdbx_validation_softwareCategory> [0..1]
<VRPTx:phasingCategory> VRPTx:phasingType </VRPTx:phasingCategory> [0..1]
<VRPTx:phasing_MADCategory> VRPTx:phasing_MADType </VRPTx:phasing_MADCategory> [0..1]
<VRPTx:phasing_MAD_clustCategory> VRPTx:phasing_MAD_clustType </VRPTx:phasing_MAD_clustCategory> [0..1]
<VRPTx:phasing_MAD_exptCategory> VRPTx:phasing_MAD_exptType </VRPTx:phasing_MAD_exptCategory> [0..1]
<VRPTx:phasing_MAD_ratioCategory> VRPTx:phasing_MAD_ratioType </VRPTx:phasing_MAD_ratioCategory> [0..1]
<VRPTx:phasing_MAD_setCategory> VRPTx:phasing_MAD_setType </VRPTx:phasing_MAD_setCategory> [0..1]
<VRPTx:phasing_MIRCategory> VRPTx:phasing_MIRType </VRPTx:phasing_MIRCategory> [0..1]
<VRPTx:phasing_MIR_derCategory> VRPTx:phasing_MIR_derType </VRPTx:phasing_MIR_derCategory> [0..1]
<VRPTx:phasing_MIR_der_reflnCategory> VRPTx:phasing_MIR_der_reflnType </VRPTx:phasing_MIR_der_reflnCategory> [0..1]
<VRPTx:phasing_MIR_der_shellCategory> VRPTx:phasing_MIR_der_shellType </VRPTx:phasing_MIR_der_shellCategory> [0..1]
<VRPTx:phasing_MIR_der_siteCategory> VRPTx:phasing_MIR_der_siteType </VRPTx:phasing_MIR_der_siteCategory> [0..1]
<VRPTx:phasing_MIR_shellCategory> VRPTx:phasing_MIR_shellType </VRPTx:phasing_MIR_shellCategory> [0..1]
<VRPTx:phasing_averagingCategory> VRPTx:phasing_averagingType </VRPTx:phasing_averagingCategory> [0..1]
<VRPTx:phasing_isomorphousCategory> VRPTx:phasing_isomorphousType </VRPTx:phasing_isomorphousCategory> [0..1]
<VRPTx:phasing_setCategory> VRPTx:phasing_setType </VRPTx:phasing_setCategory> [0..1]
<VRPTx:phasing_set_reflnCategory> VRPTx:phasing_set_reflnType </VRPTx:phasing_set_reflnCategory> [0..1]
<VRPTx:refineCategory> VRPTx:refineType </VRPTx:refineCategory> [0..1]
<VRPTx:refine_B_isoCategory> VRPTx:refine_B_isoType </VRPTx:refine_B_isoCategory> [0..1]
<VRPTx:refine_analyzeCategory> VRPTx:refine_analyzeType </VRPTx:refine_analyzeCategory> [0..1]
<VRPTx:refine_funct_minimizedCategory> VRPTx:refine_funct_minimizedType </VRPTx:refine_funct_minimizedCategory> [0..1]
<VRPTx:refine_histCategory> VRPTx:refine_histType </VRPTx:refine_histCategory> [0..1]
<VRPTx:refine_ls_classCategory> VRPTx:refine_ls_classType </VRPTx:refine_ls_classCategory> [0..1]
<VRPTx:refine_ls_restrCategory> VRPTx:refine_ls_restrType </VRPTx:refine_ls_restrCategory> [0..1]
<VRPTx:refine_ls_restr_ncsCategory> VRPTx:refine_ls_restr_ncsType </VRPTx:refine_ls_restr_ncsCategory> [0..1]
<VRPTx:refine_ls_restr_typeCategory> VRPTx:refine_ls_restr_typeType </VRPTx:refine_ls_restr_typeCategory> [0..1]
<VRPTx:refine_ls_shellCategory> VRPTx:refine_ls_shellType </VRPTx:refine_ls_shellCategory> [0..1]
<VRPTx:refine_occupancyCategory> VRPTx:refine_occupancyType </VRPTx:refine_occupancyCategory> [0..1]
<VRPTx:reflnCategory> VRPTx:reflnType </VRPTx:reflnCategory> [0..1]
<VRPTx:refln_sys_absCategory> VRPTx:refln_sys_absType </VRPTx:refln_sys_absCategory> [0..1]
<VRPTx:reflnsCategory> VRPTx:reflnsType </VRPTx:reflnsCategory> [0..1]
<VRPTx:reflns_classCategory> VRPTx:reflns_classType </VRPTx:reflns_classCategory> [0..1]
<VRPTx:reflns_scaleCategory> VRPTx:reflns_scaleType </VRPTx:reflns_scaleCategory> [0..1]
<VRPTx:reflns_shellCategory> VRPTx:reflns_shellType </VRPTx:reflns_shellCategory> [0..1]
<VRPTx:space_groupCategory> VRPTx:space_groupType </VRPTx:space_groupCategory> [0..1]
<VRPTx:space_group_symopCategory> VRPTx:space_group_symopType </VRPTx:space_group_symopCategory> [0..1]
<VRPTx:structCategory> VRPTx:structType </VRPTx:structCategory> [0..1]
<VRPTx:struct_asymCategory> VRPTx:struct_asymType </VRPTx:struct_asymCategory> [0..1]
<VRPTx:struct_biolCategory> VRPTx:struct_biolType </VRPTx:struct_biolCategory> [0..1]
<VRPTx:struct_biol_viewCategory> VRPTx:struct_biol_viewType </VRPTx:struct_biol_viewCategory> [0..1]
<VRPTx:struct_confCategory> VRPTx:struct_confType </VRPTx:struct_confCategory> [0..1]
<VRPTx:struct_conf_typeCategory> VRPTx:struct_conf_typeType </VRPTx:struct_conf_typeCategory> [0..1]
<VRPTx:struct_connCategory> VRPTx:struct_connType </VRPTx:struct_connCategory> [0..1]
<VRPTx:struct_conn_typeCategory> VRPTx:struct_conn_typeType </VRPTx:struct_conn_typeCategory> [0..1]
<VRPTx:struct_mon_detailsCategory> VRPTx:struct_mon_detailsType </VRPTx:struct_mon_detailsCategory> [0..1]
<VRPTx:struct_mon_nuclCategory> VRPTx:struct_mon_nuclType </VRPTx:struct_mon_nuclCategory> [0..1]
<VRPTx:struct_mon_protCategory> VRPTx:struct_mon_protType </VRPTx:struct_mon_protCategory> [0..1]
<VRPTx:struct_mon_prot_cisCategory> VRPTx:struct_mon_prot_cisType </VRPTx:struct_mon_prot_cisCategory> [0..1]
<VRPTx:struct_ncs_domCategory> VRPTx:struct_ncs_domType </VRPTx:struct_ncs_domCategory> [0..1]
<VRPTx:struct_ncs_dom_limCategory> VRPTx:struct_ncs_dom_limType </VRPTx:struct_ncs_dom_limCategory> [0..1]
<VRPTx:struct_ncs_ensCategory> VRPTx:struct_ncs_ensType </VRPTx:struct_ncs_ensCategory> [0..1]
<VRPTx:struct_ncs_ens_genCategory> VRPTx:struct_ncs_ens_genType </VRPTx:struct_ncs_ens_genCategory> [0..1]
<VRPTx:struct_ncs_operCategory> VRPTx:struct_ncs_operType </VRPTx:struct_ncs_operCategory> [0..1]
<VRPTx:struct_refCategory> VRPTx:struct_refType </VRPTx:struct_refCategory> [0..1]
<VRPTx:struct_ref_seqCategory> VRPTx:struct_ref_seqType </VRPTx:struct_ref_seqCategory> [0..1]
<VRPTx:struct_ref_seq_difCategory> VRPTx:struct_ref_seq_difType </VRPTx:struct_ref_seq_difCategory> [0..1]
<VRPTx:struct_sheetCategory> VRPTx:struct_sheetType </VRPTx:struct_sheetCategory> [0..1]
<VRPTx:struct_sheet_hbondCategory> VRPTx:struct_sheet_hbondType </VRPTx:struct_sheet_hbondCategory> [0..1]
<VRPTx:struct_sheet_orderCategory> VRPTx:struct_sheet_orderType </VRPTx:struct_sheet_orderCategory> [0..1]
<VRPTx:struct_sheet_rangeCategory> VRPTx:struct_sheet_rangeType </VRPTx:struct_sheet_rangeCategory> [0..1]
<VRPTx:struct_sheet_topologyCategory> VRPTx:struct_sheet_topologyType </VRPTx:struct_sheet_topologyCategory> [0..1]
<VRPTx:struct_siteCategory> VRPTx:struct_siteType </VRPTx:struct_siteCategory> [0..1]
<VRPTx:struct_site_genCategory> VRPTx:struct_site_genType </VRPTx:struct_site_genCategory> [0..1]
<VRPTx:struct_site_viewCategory> VRPTx:struct_site_viewType </VRPTx:struct_site_viewCategory> [0..1]
<VRPTx:symmetryCategory> VRPTx:symmetryType </VRPTx:symmetryCategory> [0..1]
<VRPTx:symmetry_equivCategory> VRPTx:symmetry_equivType </VRPTx:symmetry_equivCategory> [0..1]
End All
</...>
Schema Component Representation
<xsd:complexType name="datablockType">
<xsd:all>
<xsd:element name="diffrnCategory" type=" VRPTx:diffrnType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_attenuatorCategory" type=" VRPTx:diffrn_attenuatorType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_detectorCategory" type=" VRPTx:diffrn_detectorType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_measurementCategory" type=" VRPTx:diffrn_measurementType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_orient_matrixCategory" type=" VRPTx:diffrn_orient_matrixType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_orient_reflnCategory" type=" VRPTx:diffrn_orient_reflnType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_radiationCategory" type=" VRPTx:diffrn_radiationType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_radiation_wavelengthCategory" type=" VRPTx:diffrn_radiation_wavelengthType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_reflnCategory" type=" VRPTx:diffrn_reflnType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_reflnsCategory" type=" VRPTx:diffrn_reflnsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_reflns_classCategory" type=" VRPTx:diffrn_reflns_classType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_scale_groupCategory" type=" VRPTx:diffrn_scale_groupType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_sourceCategory" type=" VRPTx:diffrn_sourceType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_standard_reflnCategory" type=" VRPTx:diffrn_standard_reflnType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="diffrn_standardsCategory" type=" VRPTx:diffrn_standardsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_2d_crystal_entityCategory" type=" VRPTx:em_2d_crystal_entityType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_3d_crystal_entityCategory" type=" VRPTx:em_3d_crystal_entityType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_3d_fittingCategory" type=" VRPTx:em_3d_fittingType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_3d_fitting_listCategory" type=" VRPTx:em_3d_fitting_listType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_3d_reconstructionCategory" type=" VRPTx:em_3d_reconstructionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_adminCategory" type=" VRPTx:em_adminType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_bufferCategory" type=" VRPTx:em_bufferType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_buffer_componentCategory" type=" VRPTx:em_buffer_componentType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_crystal_formationCategory" type=" VRPTx:em_crystal_formationType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_ctf_correctionCategory" type=" VRPTx:em_ctf_correctionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_diffractionCategory" type=" VRPTx:em_diffractionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_diffraction_shellCategory" type=" VRPTx:em_diffraction_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_diffraction_statsCategory" type=" VRPTx:em_diffraction_statsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_embeddingCategory" type=" VRPTx:em_embeddingType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_entity_assemblyCategory" type=" VRPTx:em_entity_assemblyType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_entity_assembly_molwtCategory" type=" VRPTx:em_entity_assembly_molwtType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_entity_assembly_naturalsourceCategory" type=" VRPTx:em_entity_assembly_naturalsourceType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_entity_assembly_recombinantCategory" type=" VRPTx:em_entity_assembly_recombinantType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_entity_assembly_syntheticCategory" type=" VRPTx:em_entity_assembly_syntheticType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_experimentCategory" type=" VRPTx:em_experimentType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_helical_entityCategory" type=" VRPTx:em_helical_entityType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_image_processingCategory" type=" VRPTx:em_image_processingType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_image_recordingCategory" type=" VRPTx:em_image_recordingType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_image_scansCategory" type=" VRPTx:em_image_scansType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_imagingCategory" type=" VRPTx:em_imagingType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_imaging_opticsCategory" type=" VRPTx:em_imaging_opticsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_particle_selectionCategory" type=" VRPTx:em_particle_selectionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_single_particle_entityCategory" type=" VRPTx:em_single_particle_entityType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_softwareCategory" type=" VRPTx:em_softwareType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_specimenCategory" type=" VRPTx:em_specimenType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_stainingCategory" type=" VRPTx:em_stainingType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_virus_entityCategory" type=" VRPTx:em_virus_entityType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_virus_natural_hostCategory" type=" VRPTx:em_virus_natural_hostType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_virus_shellCategory" type=" VRPTx:em_virus_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_virus_syntheticCategory" type=" VRPTx:em_virus_syntheticType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_vitrificationCategory" type=" VRPTx:em_vitrificationType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="em_volume_selectionCategory" type=" VRPTx:em_volume_selectionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="entityCategory" type=" VRPTx:entityType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="entity_name_comCategory" type=" VRPTx:entity_name_comType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="entity_name_sysCategory" type=" VRPTx:entity_name_sysType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="entity_polyCategory" type=" VRPTx:entity_polyType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="entity_poly_seqCategory" type=" VRPTx:entity_poly_seqType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="entryCategory" type=" VRPTx:entryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="entry_linkCategory" type=" VRPTx:entry_linkType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="exptlCategory" type=" VRPTx:exptlType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="ndb_struct_conf_naCategory" type=" VRPTx:ndb_struct_conf_naType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="ndb_struct_na_base_pairCategory" type=" VRPTx:ndb_struct_na_base_pairType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="ndb_struct_na_base_pair_stepCategory" type=" VRPTx:ndb_struct_na_base_pair_stepType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_audit_authorCategory" type=" VRPTx:pdbx_audit_authorType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_audit_revision_categoryCategory" type=" VRPTx:pdbx_audit_revision_categoryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_audit_revision_detailsCategory" type=" VRPTx:pdbx_audit_revision_detailsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_audit_revision_groupCategory" type=" VRPTx:pdbx_audit_revision_groupType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_audit_revision_historyCategory" type=" VRPTx:pdbx_audit_revision_historyType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_audit_revision_itemCategory" type=" VRPTx:pdbx_audit_revision_itemType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_bond_distance_limitsCategory" type=" VRPTx:pdbx_bond_distance_limitsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_branch_schemeCategory" type=" VRPTx:pdbx_branch_schemeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_coordinate_modelCategory" type=" VRPTx:pdbx_coordinate_modelType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_database_relatedCategory" type=" VRPTx:pdbx_database_relatedType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_database_statusCategory" type=" VRPTx:pdbx_database_statusType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_densityCategory" type=" VRPTx:pdbx_dcc_densityType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_density_corrCategory" type=" VRPTx:pdbx_dcc_density_corrType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_entity_geometryCategory" type=" VRPTx:pdbx_dcc_entity_geometryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_geometryCategory" type=" VRPTx:pdbx_dcc_geometryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_mapCategory" type=" VRPTx:pdbx_dcc_mapType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_map_overallCategory" type=" VRPTx:pdbx_dcc_map_overallType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_mapmanCategory" type=" VRPTx:pdbx_dcc_mapmanType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_mon_geometryCategory" type=" VRPTx:pdbx_dcc_mon_geometryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_rscc_mapmanCategory" type=" VRPTx:pdbx_dcc_rscc_mapmanType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_dcc_rscc_mapman_overallCategory" type=" VRPTx:pdbx_dcc_rscc_mapman_overallType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_diffrn_reflns_shellCategory" type=" VRPTx:pdbx_diffrn_reflns_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_distant_solvent_atomsCategory" type=" VRPTx:pdbx_distant_solvent_atomsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_domainCategory" type=" VRPTx:pdbx_domainType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_domain_rangeCategory" type=" VRPTx:pdbx_domain_rangeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_atom_inclusionCategory" type=" VRPTx:pdbx_em_atom_inclusionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_atom_inclusion_markerCategory" type=" VRPTx:pdbx_em_atom_inclusion_markerType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_density_distributionCategory" type=" VRPTx:pdbx_em_density_distributionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_density_distribution_markerCategory" type=" VRPTx:pdbx_em_density_distribution_markerType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_fsc_curveCategory" type=" VRPTx:pdbx_em_fsc_curveType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_fsc_curve_markerCategory" type=" VRPTx:pdbx_em_fsc_curve_markerType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_fsc_cutoff_curveCategory" type=" VRPTx:pdbx_em_fsc_cutoff_curveType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_fsc_cutoff_curve_markerCategory" type=" VRPTx:pdbx_em_fsc_cutoff_curve_markerType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_fsc_resolutionCategory" type=" VRPTx:pdbx_em_fsc_resolutionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_rapsCategory" type=" VRPTx:pdbx_em_rapsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_raps_markerCategory" type=" VRPTx:pdbx_em_raps_markerType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_raw_rapsCategory" type=" VRPTx:pdbx_em_raw_rapsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_raw_raps_markerCategory" type=" VRPTx:pdbx_em_raw_raps_markerType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_validate_map_modelCategory" type=" VRPTx:pdbx_em_validate_map_modelType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_validate_map_model_entityCategory" type=" VRPTx:pdbx_em_validate_map_model_entityType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_validate_map_model_overallCategory" type=" VRPTx:pdbx_em_validate_map_model_overallType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_volume_estimateCategory" type=" VRPTx:pdbx_em_volume_estimateType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_em_volume_estimate_markerCategory" type=" VRPTx:pdbx_em_volume_estimate_markerType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_entity_assemblyCategory" type=" VRPTx:pdbx_entity_assemblyType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_entity_branchCategory" type=" VRPTx:pdbx_entity_branchType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_entity_branch_descriptorCategory" type=" VRPTx:pdbx_entity_branch_descriptorType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_entity_branch_linkCategory" type=" VRPTx:pdbx_entity_branch_linkType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_entity_branch_listCategory" type=" VRPTx:pdbx_entity_branch_listType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_entity_descriptorCategory" type=" VRPTx:pdbx_entity_descriptorType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_entity_nonpolyCategory" type=" VRPTx:pdbx_entity_nonpolyType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_entity_poly_comp_link_listCategory" type=" VRPTx:pdbx_entity_poly_comp_link_listType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_entry_detailsCategory" type=" VRPTx:pdbx_entry_detailsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_helical_symmetryCategory" type=" VRPTx:pdbx_helical_symmetryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_missing_nmr_star_itemCategory" type=" VRPTx:pdbx_missing_nmr_star_itemType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_assigned_chem_shift_listCategory" type=" VRPTx:pdbx_nmr_assigned_chem_shift_listType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_chem_shift_annotationCategory" type=" VRPTx:pdbx_nmr_chem_shift_annotationType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_chem_shift_completenessCategory" type=" VRPTx:pdbx_nmr_chem_shift_completenessType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_chem_shift_re_offsetCategory" type=" VRPTx:pdbx_nmr_chem_shift_re_offsetType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_constraintsCategory" type=" VRPTx:pdbx_nmr_constraintsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_detailsCategory" type=" VRPTx:pdbx_nmr_detailsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_dihedral_angle_violationCategory" type=" VRPTx:pdbx_nmr_dihedral_angle_violationType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_dihedral_angle_violation_ensembleCategory" type=" VRPTx:pdbx_nmr_dihedral_angle_violation_ensembleType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_dihedral_angle_violation_modelCategory" type=" VRPTx:pdbx_nmr_dihedral_angle_violation_modelType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_dihedral_angle_violation_pluralCategory" type=" VRPTx:pdbx_nmr_dihedral_angle_violation_pluralType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_dihedral_angle_violation_summaryCategory" type=" VRPTx:pdbx_nmr_dihedral_angle_violation_summaryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_distance_violationCategory" type=" VRPTx:pdbx_nmr_distance_violationType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_distance_violation_ensembleCategory" type=" VRPTx:pdbx_nmr_distance_violation_ensembleType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_distance_violation_modelCategory" type=" VRPTx:pdbx_nmr_distance_violation_modelType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_distance_violation_pluralCategory" type=" VRPTx:pdbx_nmr_distance_violation_pluralType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_distance_violation_summaryCategory" type=" VRPTx:pdbx_nmr_distance_violation_summaryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_ensembleCategory" type=" VRPTx:pdbx_nmr_ensembleType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_ensemble_rmsCategory" type=" VRPTx:pdbx_nmr_ensemble_rmsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_exptlCategory" type=" VRPTx:pdbx_nmr_exptlType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_exptl_sampleCategory" type=" VRPTx:pdbx_nmr_exptl_sampleType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_exptl_sample_conditionsCategory" type=" VRPTx:pdbx_nmr_exptl_sample_conditionsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_force_constantsCategory" type=" VRPTx:pdbx_nmr_force_constantsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_refineCategory" type=" VRPTx:pdbx_nmr_refineType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_representativeCategory" type=" VRPTx:pdbx_nmr_representativeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_restraint_listCategory" type=" VRPTx:pdbx_nmr_restraint_listType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_restraint_summaryCategory" type=" VRPTx:pdbx_nmr_restraint_summaryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_restraint_violationCategory" type=" VRPTx:pdbx_nmr_restraint_violationType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_softwareCategory" type=" VRPTx:pdbx_nmr_softwareType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_spectrometerCategory" type=" VRPTx:pdbx_nmr_spectrometerType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_unmapped_chem_shiftCategory" type=" VRPTx:pdbx_nmr_unmapped_chem_shiftType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nmr_unparsed_chem_shiftCategory" type=" VRPTx:pdbx_nmr_unparsed_chem_shiftType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_nonpoly_schemeCategory" type=" VRPTx:pdbx_nonpoly_schemeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_percentile_conditionsCategory" type=" VRPTx:pdbx_percentile_conditionsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_percentile_entity_viewCategory" type=" VRPTx:pdbx_percentile_entity_viewType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_percentile_listCategory" type=" VRPTx:pdbx_percentile_listType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_percentile_viewCategory" type=" VRPTx:pdbx_percentile_viewType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_phasing_MAD_setCategory" type=" VRPTx:pdbx_phasing_MAD_setType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_phasing_MAD_set_shellCategory" type=" VRPTx:pdbx_phasing_MAD_set_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_phasing_MAD_set_siteCategory" type=" VRPTx:pdbx_phasing_MAD_set_siteType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_phasing_MAD_shellCategory" type=" VRPTx:pdbx_phasing_MAD_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_phasing_MRCategory" type=" VRPTx:pdbx_phasing_MRType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_phasing_dmCategory" type=" VRPTx:pdbx_phasing_dmType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_phasing_dm_shellCategory" type=" VRPTx:pdbx_phasing_dm_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_point_symmetryCategory" type=" VRPTx:pdbx_point_symmetryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_poly_seq_schemeCategory" type=" VRPTx:pdbx_poly_seq_schemeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_re_refinementCategory" type=" VRPTx:pdbx_re_refinementType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_refineCategory" type=" VRPTx:pdbx_refineType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_refine_componentCategory" type=" VRPTx:pdbx_refine_componentType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_refine_tlsCategory" type=" VRPTx:pdbx_refine_tlsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_refine_tls_groupCategory" type=" VRPTx:pdbx_refine_tls_groupType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_refln_signal_binningCategory" type=" VRPTx:pdbx_refln_signal_binningType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_reflns_twinCategory" type=" VRPTx:pdbx_reflns_twinType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_sequence_rangeCategory" type=" VRPTx:pdbx_sequence_rangeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_sifts_unp_segmentsCategory" type=" VRPTx:pdbx_sifts_unp_segmentsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_sifts_xref_dbCategory" type=" VRPTx:pdbx_sifts_xref_dbType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_sifts_xref_db_segmentsCategory" type=" VRPTx:pdbx_sifts_xref_db_segmentsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_soln_scatterCategory" type=" VRPTx:pdbx_soln_scatterType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_soln_scatter_modelCategory" type=" VRPTx:pdbx_soln_scatter_modelType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_assemblyCategory" type=" VRPTx:pdbx_struct_assemblyType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_assembly_genCategory" type=" VRPTx:pdbx_struct_assembly_genType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_assembly_propCategory" type=" VRPTx:pdbx_struct_assembly_propType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_asym_genCategory" type=" VRPTx:pdbx_struct_asym_genType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_chem_comp_diagnosticsCategory" type=" VRPTx:pdbx_struct_chem_comp_diagnosticsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_conn_angleCategory" type=" VRPTx:pdbx_struct_conn_angleType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_entity_instCategory" type=" VRPTx:pdbx_struct_entity_instType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_group_component_rangeCategory" type=" VRPTx:pdbx_struct_group_component_rangeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_group_componentsCategory" type=" VRPTx:pdbx_struct_group_componentsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_group_listCategory" type=" VRPTx:pdbx_struct_group_listType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_infoCategory" type=" VRPTx:pdbx_struct_infoType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_legacy_oper_listCategory" type=" VRPTx:pdbx_struct_legacy_oper_listType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_mod_residueCategory" type=" VRPTx:pdbx_struct_mod_residueType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_msym_genCategory" type=" VRPTx:pdbx_struct_msym_genType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_nmr_ens_clustCategory" type=" VRPTx:pdbx_struct_nmr_ens_clustType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_nmr_ens_clust_genCategory" type=" VRPTx:pdbx_struct_nmr_ens_clust_genType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_nmr_ens_domCategory" type=" VRPTx:pdbx_struct_nmr_ens_domType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_nmr_ens_dom_limCategory" type=" VRPTx:pdbx_struct_nmr_ens_dom_limType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_oper_listCategory" type=" VRPTx:pdbx_struct_oper_listType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_ref_seq_deletionCategory" type=" VRPTx:pdbx_struct_ref_seq_deletionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_ref_seq_insertionCategory" type=" VRPTx:pdbx_struct_ref_seq_insertionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_sheet_hbondCategory" type=" VRPTx:pdbx_struct_sheet_hbondType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_struct_special_symmetryCategory" type=" VRPTx:pdbx_struct_special_symmetryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_unobs_or_zero_occ_atomsCategory" type=" VRPTx:pdbx_unobs_or_zero_occ_atomsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_unobs_or_zero_occ_residuesCategory" type=" VRPTx:pdbx_unobs_or_zero_occ_residuesType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_chiralCategory" type=" VRPTx:pdbx_validate_chiralType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_close_contactCategory" type=" VRPTx:pdbx_validate_close_contactType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_main_chain_planeCategory" type=" VRPTx:pdbx_validate_main_chain_planeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_nmr_chem_shiftCategory" type=" VRPTx:pdbx_validate_nmr_chem_shiftType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_peptide_omegaCategory" type=" VRPTx:pdbx_validate_peptide_omegaType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_planesCategory" type=" VRPTx:pdbx_validate_planesType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_planes_atomCategory" type=" VRPTx:pdbx_validate_planes_atomType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_polymer_linkageCategory" type=" VRPTx:pdbx_validate_polymer_linkageType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_rmsd_angleCategory" type=" VRPTx:pdbx_validate_rmsd_angleType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_rmsd_bondCategory" type=" VRPTx:pdbx_validate_rmsd_bondType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_rmsd_ringCategory" type=" VRPTx:pdbx_validate_rmsd_ringType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_rmsd_rings_atomCategory" type=" VRPTx:pdbx_validate_rmsd_rings_atomType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_rmsd_torsionCategory" type=" VRPTx:pdbx_validate_rmsd_torsionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_rmsd_torsions_atomCategory" type=" VRPTx:pdbx_validate_rmsd_torsions_atomType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_symm_contactCategory" type=" VRPTx:pdbx_validate_symm_contactType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validate_torsionCategory" type=" VRPTx:pdbx_validate_torsionType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="pdbx_validation_softwareCategory" type=" VRPTx:pdbx_validation_softwareType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasingCategory" type=" VRPTx:phasingType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MADCategory" type=" VRPTx:phasing_MADType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MAD_clustCategory" type=" VRPTx:phasing_MAD_clustType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MAD_exptCategory" type=" VRPTx:phasing_MAD_exptType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MAD_ratioCategory" type=" VRPTx:phasing_MAD_ratioType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MAD_setCategory" type=" VRPTx:phasing_MAD_setType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MIRCategory" type=" VRPTx:phasing_MIRType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MIR_derCategory" type=" VRPTx:phasing_MIR_derType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MIR_der_reflnCategory" type=" VRPTx:phasing_MIR_der_reflnType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MIR_der_shellCategory" type=" VRPTx:phasing_MIR_der_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MIR_der_siteCategory" type=" VRPTx:phasing_MIR_der_siteType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_MIR_shellCategory" type=" VRPTx:phasing_MIR_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_averagingCategory" type=" VRPTx:phasing_averagingType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_isomorphousCategory" type=" VRPTx:phasing_isomorphousType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_setCategory" type=" VRPTx:phasing_setType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="phasing_set_reflnCategory" type=" VRPTx:phasing_set_reflnType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refineCategory" type=" VRPTx:refineType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_B_isoCategory" type=" VRPTx:refine_B_isoType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_analyzeCategory" type=" VRPTx:refine_analyzeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_funct_minimizedCategory" type=" VRPTx:refine_funct_minimizedType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_histCategory" type=" VRPTx:refine_histType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_ls_classCategory" type=" VRPTx:refine_ls_classType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_ls_restrCategory" type=" VRPTx:refine_ls_restrType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_ls_restr_ncsCategory" type=" VRPTx:refine_ls_restr_ncsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_ls_restr_typeCategory" type=" VRPTx:refine_ls_restr_typeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_ls_shellCategory" type=" VRPTx:refine_ls_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refine_occupancyCategory" type=" VRPTx:refine_occupancyType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="reflnCategory" type=" VRPTx:reflnType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="refln_sys_absCategory" type=" VRPTx:refln_sys_absType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="reflnsCategory" type=" VRPTx:reflnsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="reflns_classCategory" type=" VRPTx:reflns_classType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="reflns_scaleCategory" type=" VRPTx:reflns_scaleType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="reflns_shellCategory" type=" VRPTx:reflns_shellType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="space_groupCategory" type=" VRPTx:space_groupType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="space_group_symopCategory" type=" VRPTx:space_group_symopType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="structCategory" type=" VRPTx:structType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_asymCategory" type=" VRPTx:struct_asymType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_biolCategory" type=" VRPTx:struct_biolType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_biol_viewCategory" type=" VRPTx:struct_biol_viewType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_confCategory" type=" VRPTx:struct_confType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_conf_typeCategory" type=" VRPTx:struct_conf_typeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_connCategory" type=" VRPTx:struct_connType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_conn_typeCategory" type=" VRPTx:struct_conn_typeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_mon_detailsCategory" type=" VRPTx:struct_mon_detailsType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_mon_nuclCategory" type=" VRPTx:struct_mon_nuclType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_mon_protCategory" type=" VRPTx:struct_mon_protType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_mon_prot_cisCategory" type=" VRPTx:struct_mon_prot_cisType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_ncs_domCategory" type=" VRPTx:struct_ncs_domType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_ncs_dom_limCategory" type=" VRPTx:struct_ncs_dom_limType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_ncs_ensCategory" type=" VRPTx:struct_ncs_ensType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_ncs_ens_genCategory" type=" VRPTx:struct_ncs_ens_genType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_ncs_operCategory" type=" VRPTx:struct_ncs_operType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_refCategory" type=" VRPTx:struct_refType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_ref_seqCategory" type=" VRPTx:struct_ref_seqType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_ref_seq_difCategory" type=" VRPTx:struct_ref_seq_difType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_sheetCategory" type=" VRPTx:struct_sheetType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_sheet_hbondCategory" type=" VRPTx:struct_sheet_hbondType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_sheet_orderCategory" type=" VRPTx:struct_sheet_orderType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_sheet_rangeCategory" type=" VRPTx:struct_sheet_rangeType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_sheet_topologyCategory" type=" VRPTx:struct_sheet_topologyType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_siteCategory" type=" VRPTx:struct_siteType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_site_genCategory" type=" VRPTx:struct_site_genType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="struct_site_viewCategory" type=" VRPTx:struct_site_viewType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="symmetryCategory" type=" VRPTx:symmetryType " minOccurs="0" maxOccurs="1"/>
<xsd:element name="symmetry_equivCategory" type=" VRPTx:symmetry_equivType " minOccurs="0" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="datablockName" type=" xsd:string " use="optional"/>
</xsd:complexType>
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Complex Type: diffrnType

Super-types: None
Sub-types: None
Name diffrnType
Abstract no
Documentation Data items in the DIFFRN category record details about the diffraction data and their measurement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:diffrnCategory> <VRPTx:diffrn id="Set1"> <VRPTx:ambient_environment> Mother liquor from the reservoir of the vapor diffusion experiment, mounted in room air</VRPTx:ambient_environment> <VRPTx:ambient_temp>293.0</VRPTx:ambient_temp> <VRPTx:crystal_support> 0.7 mm glass capillary, sealed with dental wax</VRPTx:crystal_support> <VRPTx:crystal_treatment> Equilibrated in rotating anode radiation enclosure for 18 hours prior to beginning of data collection</VRPTx:crystal_treatment> </VRPTx:diffrn> </VRPTx:diffrnCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. <VRPTx:diffrnCategory> <VRPTx:diffrn id="d1"> <VRPTx:ambient_temp>293</VRPTx:ambient_temp> <VRPTx:details> \q scan width (1.0 + 0.14tan\q)\&#37;, \q scan rate 1.2\&#37; per min. Background counts for 5 sec on each side every scan.</VRPTx:details> </VRPTx:diffrn> </VRPTx:diffrnCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn.html.
XML Instance Representation
<...>
<VRPTx:diffrn
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:ambient_environment> xsd:string </VRPTx:ambient_environment> [0..1]
<VRPTx:ambient_pressure> xsd:decimal (value >= 0.0) </VRPTx:ambient_pressure> [0..1]
<VRPTx:ambient_pressure_esd
units="kilopascals [0..1]"> [0..1]
xsd:decimal
</VRPTx:ambient_pressure_esd>
<VRPTx:ambient_pressure_gt> xsd:decimal (value >= 0.0) </VRPTx:ambient_pressure_gt> [0..1]
<VRPTx:ambient_pressure_lt> xsd:decimal (value >= 0.0) </VRPTx:ambient_pressure_lt> [0..1]
<VRPTx:ambient_temp> xsd:decimal (0.0 <= value <= 450.0) </VRPTx:ambient_temp> [0..1]
<VRPTx:ambient_temp_details> xsd:string </VRPTx:ambient_temp_details> [0..1]
<VRPTx:ambient_temp_esd
units="kelvins [0..1]"> [0..1]
xsd:decimal
</VRPTx:ambient_temp_esd>
<VRPTx:ambient_temp_gt> xsd:decimal (value >= 0.0) </VRPTx:ambient_temp_gt> [0..1]
<VRPTx:ambient_temp_lt> xsd:decimal (value >= 0.0) </VRPTx:ambient_temp_lt> [0..1]
<VRPTx:crystal_id> xsd:string </VRPTx:crystal_id> [1]
<VRPTx:crystal_support> xsd:string </VRPTx:crystal_support> [0..1]
<VRPTx:crystal_treatment> xsd:string </VRPTx:crystal_treatment> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:pdbx_serial_crystal_experiment> xsd:string </VRPTx:pdbx_serial_crystal_experiment> [0..1]
End All
</VRPTx:diffrn>
</...>
Schema Component Representation
<xsd:complexType name="diffrnType">
<xsd:sequence>
<xsd:element name="diffrn" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="ambient_environment" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ambient_pressure" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ambient_pressure_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="kilopascals" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="ambient_pressure_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ambient_pressure_lt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ambient_temp" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="450.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ambient_temp_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ambient_temp_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="kelvins" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="ambient_temp_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ambient_temp_lt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="crystal_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="crystal_support" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="crystal_treatment" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_serial_crystal_experiment" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_attenuatorType

Super-types: None
Sub-types: None
Name diffrn_attenuatorType
Abstract no
Documentation Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <VRPTx:diffrn_attenuatorCategory> <VRPTx:diffrn_attenuator code="1"> <VRPTx:scale>16.976</VRPTx:scale> </VRPTx:diffrn_attenuator> </VRPTx:diffrn_attenuatorCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_attenuator.html.
XML Instance Representation
<...>
<VRPTx:diffrn_attenuator
code=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:material> xsd:string </VRPTx:material> [0..1]
<VRPTx:scale> xsd:decimal (value >= 1.0) </VRPTx:scale> [0..1]
End All
</VRPTx:diffrn_attenuator>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_attenuatorType">
<xsd:sequence>
<xsd:element name="diffrn_attenuator" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="material" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="scale" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="code" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_detectorType

Super-types: None
Sub-types: None
Name diffrn_detectorType
Abstract no
Documentation Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:diffrn_detectorCategory> <VRPTx:diffrn_detector diffrn_id="d1"> <VRPTx:detector>multiwire</VRPTx:detector> <VRPTx:type>Siemens</VRPTx:type> </VRPTx:diffrn_detector> </VRPTx:diffrn_detectorCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_detector.html.
XML Instance Representation
<...>
<VRPTx:diffrn_detector
diffrn_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:area_resol_mean> xsd:decimal (value >= 0.0) </VRPTx:area_resol_mean> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:detector> xsd:string </VRPTx:detector> [0..1]
<VRPTx:dtime> xsd:decimal (value >= 0.0) </VRPTx:dtime> [0..1]
<VRPTx:pdbx_collection_date> xsd:string </VRPTx:pdbx_collection_date> [0..1]
<VRPTx:pdbx_collection_time_total
units="seconds [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_collection_time_total>
<VRPTx:pdbx_frames_total> xsd:int </VRPTx:pdbx_frames_total> [0..1]
<VRPTx:pdbx_frequency> xsd:decimal (value >= 0.0) </VRPTx:pdbx_frequency> [0..1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
End All
</VRPTx:diffrn_detector>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_detectorType">
<xsd:sequence>
<xsd:element name="diffrn_detector" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="area_resol_mean" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="detector" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="dtime" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_collection_date" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_collection_time_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="seconds" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_frames_total" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_frequency" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_measurementType

Super-types: None
Sub-types: None
Name diffrn_measurementType
Abstract no
Documentation Data items in the DIFFRN_MEASUREMENT category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:diffrn_measurementCategory> <VRPTx:diffrn_measurement diffrn_id="d1"> <VRPTx:details> 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees</VRPTx:details> <VRPTx:device>3-circle camera</VRPTx:device> <VRPTx:device_details>none</VRPTx:device_details> <VRPTx:device_type>Supper model x</VRPTx:device_type> <VRPTx:method>omega scan</VRPTx:method> </VRPTx:diffrn_measurement> </VRPTx:diffrn_measurementCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <VRPTx:diffrn_measurementCategory> <VRPTx:diffrn_measurement diffrn_id="s1"> <VRPTx:device_type>Philips PW1100/20 diffractometer</VRPTx:device_type> <VRPTx:method>\q/2\q</VRPTx:method> </VRPTx:diffrn_measurement> </VRPTx:diffrn_measurementCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_measurement.html.
XML Instance Representation
<...>
<VRPTx:diffrn_measurement
diffrn_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:device> xsd:string </VRPTx:device> [0..1]
<VRPTx:device_details> xsd:string </VRPTx:device_details> [0..1]
<VRPTx:device_type> xsd:string </VRPTx:device_type> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:specimen_support> xsd:string </VRPTx:specimen_support> [0..1]
End All
</VRPTx:diffrn_measurement>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_measurementType">
<xsd:sequence>
<xsd:element name="diffrn_measurement" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="device" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="device_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="device_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="specimen_support" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_orient_matrixType

Super-types: None
Sub-types: None
Name diffrn_orient_matrixType
Abstract no
Documentation Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in the measurement of the diffraction data. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. <VRPTx:diffrn_orient_matrixCategory> <VRPTx:diffrn_orient_matrix diffrn_id="set1"> <VRPTx:UB11>-0.071479</VRPTx:UB11> <VRPTx:UB12>0.020208</VRPTx:UB12> <VRPTx:UB13>0.039076</VRPTx:UB13> <VRPTx:UB21>0.035372</VRPTx:UB21> <VRPTx:UB22>0.056209</VRPTx:UB22> <VRPTx:UB23>0.078324</VRPTx:UB23> <VRPTx:UB31>-0.007470</VRPTx:UB31> <VRPTx:UB32>0.067854</VRPTx:UB32> <VRPTx:UB33>-0.017832</VRPTx:UB33> <VRPTx:type> reciprocal axis matrix, multiplies hkl vector to generate diffractometer xyz vector and diffractometer angles</VRPTx:type> </VRPTx:diffrn_orient_matrix> </VRPTx:diffrn_orient_matrixCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_orient_matrix.html.
XML Instance Representation
<...>
<VRPTx:diffrn_orient_matrix
diffrn_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:UB11> xsd:decimal </VRPTx:UB11> [0..1]
<VRPTx:UB12> xsd:decimal </VRPTx:UB12> [0..1]
<VRPTx:UB13> xsd:decimal </VRPTx:UB13> [0..1]
<VRPTx:UB21> xsd:decimal </VRPTx:UB21> [0..1]
<VRPTx:UB22> xsd:decimal </VRPTx:UB22> [0..1]
<VRPTx:UB23> xsd:decimal </VRPTx:UB23> [0..1]
<VRPTx:UB31> xsd:decimal </VRPTx:UB31> [0..1]
<VRPTx:UB32> xsd:decimal </VRPTx:UB32> [0..1]
<VRPTx:UB33> xsd:decimal </VRPTx:UB33> [0..1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
End All
</VRPTx:diffrn_orient_matrix>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_orient_matrixType">
<xsd:sequence>
<xsd:element name="diffrn_orient_matrix" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="UB11" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="UB12" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="UB13" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="UB21" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="UB22" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="UB23" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="UB31" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="UB32" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="UB33" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_orient_reflnType

Super-types: None
Sub-types: None
Name diffrn_orient_reflnType
Abstract no
Documentation Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in the measurement of the diffraction intensities. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. <VRPTx:diffrn_orient_reflnCategory> <VRPTx:diffrn_orient_refln diffrn_id="myset1" index_h="2" index_k="0" index_l="2"> <VRPTx:angle_chi>-28.45</VRPTx:angle_chi> <VRPTx:angle_kappa>-11.32</VRPTx:angle_kappa> <VRPTx:angle_omega>5.33</VRPTx:angle_omega> <VRPTx:angle_phi>101.78</VRPTx:angle_phi> <VRPTx:angle_psi>0.00</VRPTx:angle_psi> <VRPTx:angle_theta>10.66</VRPTx:angle_theta> </VRPTx:diffrn_orient_refln> </VRPTx:diffrn_orient_reflnCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_orient_refln.html.
XML Instance Representation
<...>
<VRPTx:diffrn_orient_refln
diffrn_id=" xsd:string [1]"
index_h=" xsd:int [1]"
index_k=" xsd:int [1]"
index_l=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:angle_chi
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_chi>
<VRPTx:angle_kappa
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_kappa>
<VRPTx:angle_omega
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_omega>
<VRPTx:angle_phi
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_phi>
<VRPTx:angle_psi
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_psi>
<VRPTx:angle_theta
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_theta>
End All
</VRPTx:diffrn_orient_refln>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_orient_reflnType">
<xsd:sequence>
<xsd:element name="diffrn_orient_refln" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="angle_chi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_kappa" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_omega" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_phi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_psi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_theta" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
<xsd:attribute name="index_h" type=" xsd:int " use="required"/>
<xsd:attribute name="index_k" type=" xsd:int " use="required"/>
<xsd:attribute name="index_l" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_radiationType

Super-types: None
Sub-types: None
Name diffrn_radiationType
Abstract no
Documentation Data items in the DIFFRN_RADIATION category describe the radiation used in measuring the diffraction intensities, its collimation and monochromatization before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:diffrn_radiationCategory> <VRPTx:diffrn_radiation diffrn_id="set1"> <VRPTx:collimation>0.3 mm double pinhole</VRPTx:collimation> <VRPTx:monochromator>graphite</VRPTx:monochromator> <VRPTx:type>Cu K\a</VRPTx:type> <VRPTx:wavelength_id>1</VRPTx:wavelength_id> </VRPTx:diffrn_radiation> </VRPTx:diffrn_radiationCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <VRPTx:diffrn_radiationCategory> <VRPTx:diffrn_radiation diffrn_id="set1"> <VRPTx:monochromator>graphite</VRPTx:monochromator> <VRPTx:type>Cu K\a</VRPTx:type> <VRPTx:wavelength_id>1</VRPTx:wavelength_id> </VRPTx:diffrn_radiation> </VRPTx:diffrn_radiationCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_radiation.html.
XML Instance Representation
<...>
<VRPTx:diffrn_radiation
diffrn_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:collimation> xsd:string </VRPTx:collimation> [0..1]
<VRPTx:filter_edge> xsd:decimal (value >= 0.0) </VRPTx:filter_edge> [0..1]
<VRPTx:inhomogeneity> xsd:decimal (value >= 0.0) </VRPTx:inhomogeneity> [0..1]
<VRPTx:monochromator> xsd:string </VRPTx:monochromator> [0..1]
<VRPTx:pdbx_analyzer> xsd:string </VRPTx:pdbx_analyzer> [0..1]
<VRPTx:pdbx_diffrn_protocol> xsd:string </VRPTx:pdbx_diffrn_protocol> [0..1]
<VRPTx:pdbx_monochromatic_or_laue_m_l> xsd:string (value comes from list: {'M'|'L'}) </VRPTx:pdbx_monochromatic_or_laue_m_l> [0..1]
<VRPTx:pdbx_scattering_type> xsd:string (value comes from list: {'x-ray'|'neutron'|'electron'}) </VRPTx:pdbx_scattering_type> [0..1]
<VRPTx:pdbx_wavelength> xsd:string </VRPTx:pdbx_wavelength> [0..1]
<VRPTx:pdbx_wavelength_list> xsd:string </VRPTx:pdbx_wavelength_list> [0..1]
<VRPTx:polarisn_norm> xsd:decimal (value >= 0.0) </VRPTx:polarisn_norm> [0..1]
<VRPTx:polarisn_ratio> xsd:decimal (value >= 0.0) </VRPTx:polarisn_ratio> [0..1]
<VRPTx:probe> xsd:string (value comes from list: {'x-ray'|'neutron'|'electron'|'gamma'}) </VRPTx:probe> [0..1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
<VRPTx:wavelength_id> xsd:string </VRPTx:wavelength_id> [0..1]
<VRPTx:xray_symbol> xsd:string (value comes from list: {'K-L~3~'|'K-L~2~'|'K-M~3~'|'K-L~2,3~'}) </VRPTx:xray_symbol> [0..1]
End All
</VRPTx:diffrn_radiation>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_radiationType">
<xsd:sequence>
<xsd:element name="diffrn_radiation" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="collimation" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="filter_edge" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="inhomogeneity" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="monochromator" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_analyzer" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_diffrn_protocol" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_monochromatic_or_laue_m_l" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="M"/>
<xsd:enumeration value="L"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_scattering_type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="x-ray"/>
<xsd:enumeration value="neutron"/>
<xsd:enumeration value="electron"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_wavelength" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_wavelength_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="polarisn_norm" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="polarisn_ratio" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="probe" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="x-ray"/>
<xsd:enumeration value="neutron"/>
<xsd:enumeration value="electron"/>
<xsd:enumeration value="gamma"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wavelength_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="xray_symbol" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="K-L~3~"/>
<xsd:enumeration value="K-L~2~"/>
<xsd:enumeration value="K-M~3~"/>
<xsd:enumeration value="K-L~2,3~"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_radiation_wavelengthType

Super-types: None
Sub-types: None
Name diffrn_radiation_wavelengthType
Abstract no
Documentation Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used to measure the diffraction intensities. Items may be looped to identify and assign weights to distinct components of a polychromatic beam. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:diffrn_radiation_wavelengthCategory> <VRPTx:diffrn_radiation_wavelength id="1"> <VRPTx:wavelength>1.54</VRPTx:wavelength> <VRPTx:wt>1.0</VRPTx:wt> </VRPTx:diffrn_radiation_wavelength> </VRPTx:diffrn_radiation_wavelengthCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_radiation_wavelength.html.
XML Instance Representation
<...>
<VRPTx:diffrn_radiation_wavelength
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:wavelength> xsd:decimal (value >= 0.0) </VRPTx:wavelength> [1]
<VRPTx:wt> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:wt> [0..1]
End All
</VRPTx:diffrn_radiation_wavelength>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_radiation_wavelengthType">
<xsd:sequence>
<xsd:element name="diffrn_radiation_wavelength" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="wavelength" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_reflnType

Super-types: None
Sub-types: None
Name diffrn_reflnType
Abstract no
Documentation Data items in the DIFFRN_REFLN category record details about the intensities in the diffraction data set identified by attribute diffrn_id. in category diffrn_refln The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in the particular diffraction data set identified by attribute diffrn_id in category diffrn_reflns. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4 for data set 'set1' reflection 1102. <VRPTx:diffrn_reflnCategory> <VRPTx:diffrn_refln diffrn_id="set1" id="1102"> <VRPTx:angle_chi>32.21</VRPTx:angle_chi> <VRPTx:angle_kappa>20.12</VRPTx:angle_kappa> <VRPTx:angle_omega>11.54</VRPTx:angle_omega> <VRPTx:angle_phi>176.02</VRPTx:angle_phi> <VRPTx:angle_psi>0.00</VRPTx:angle_psi> <VRPTx:angle_theta>23.08</VRPTx:angle_theta> <VRPTx:attenuator_code>Ni.005</VRPTx:attenuator_code> <VRPTx:counts_bg_1>22</VRPTx:counts_bg_1> <VRPTx:counts_bg_2>25</VRPTx:counts_bg_2> <VRPTx:counts_net>3450</VRPTx:counts_net> <VRPTx:counts_peak>321</VRPTx:counts_peak> <VRPTx:counts_total>3499</VRPTx:counts_total> <VRPTx:detect_slit_horiz>0.04</VRPTx:detect_slit_horiz> <VRPTx:detect_slit_vert>0.02</VRPTx:detect_slit_vert> <VRPTx:elapsed_time>1.00</VRPTx:elapsed_time> <VRPTx:index_h>4</VRPTx:index_h> <VRPTx:index_k>0</VRPTx:index_k> <VRPTx:index_l>2</VRPTx:index_l> <VRPTx:intensity_net>202.56</VRPTx:intensity_net> <VRPTx:intensity_sigma>2.18</VRPTx:intensity_sigma> <VRPTx:scale_group_code>A24</VRPTx:scale_group_code> <VRPTx:scan_mode>om</VRPTx:scan_mode> <VRPTx:scan_mode_backgd>mo</VRPTx:scan_mode_backgd> <VRPTx:scan_rate>1.2</VRPTx:scan_rate> <VRPTx:scan_time_backgd>900.00</VRPTx:scan_time_backgd> <VRPTx:scan_width>1.0</VRPTx:scan_width> <VRPTx:sint_over_lambda>0.25426</VRPTx:sint_over_lambda> <VRPTx:standard_code>1</VRPTx:standard_code> <VRPTx:wavelength>1.54184</VRPTx:wavelength> <VRPTx:wavelength_id>Cu1fixed</VRPTx:wavelength_id> </VRPTx:diffrn_refln> </VRPTx:diffrn_reflnCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_refln.html.
XML Instance Representation
<...>
<VRPTx:diffrn_refln
diffrn_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:angle_chi
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_chi>
<VRPTx:angle_kappa
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_kappa>
<VRPTx:angle_omega
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_omega>
<VRPTx:angle_phi
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_phi>
<VRPTx:angle_psi
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_psi>
<VRPTx:angle_theta
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_theta>
<VRPTx:attenuator_code> xsd:string </VRPTx:attenuator_code> [0..1]
<VRPTx:class_code> xsd:string </VRPTx:class_code> [0..1]
<VRPTx:counts_bg_1> xsd:int (value >= 0) </VRPTx:counts_bg_1> [0..1]
<VRPTx:counts_bg_2> xsd:int (value >= 0) </VRPTx:counts_bg_2> [0..1]
<VRPTx:counts_net> xsd:int (value >= 0) </VRPTx:counts_net> [0..1]
<VRPTx:counts_peak> xsd:int (value >= 0) </VRPTx:counts_peak> [0..1]
<VRPTx:counts_total> xsd:int (value >= 0) </VRPTx:counts_total> [0..1]
<VRPTx:detect_slit_horiz> xsd:decimal (0.0 <= value <= 90.0) </VRPTx:detect_slit_horiz> [0..1]
<VRPTx:detect_slit_vert> xsd:decimal (0.0 <= value <= 90.0) </VRPTx:detect_slit_vert> [0..1]
<VRPTx:elapsed_time> xsd:decimal (value >= 0.0) </VRPTx:elapsed_time> [0..1]
<VRPTx:index_h> xsd:int </VRPTx:index_h> [1]
<VRPTx:index_k> xsd:int </VRPTx:index_k> [1]
<VRPTx:index_l> xsd:int </VRPTx:index_l> [1]
<VRPTx:intensity_net> xsd:decimal (value >= 0) </VRPTx:intensity_net> [0..1]
<VRPTx:intensity_sigma> xsd:decimal </VRPTx:intensity_sigma> [0..1]
<VRPTx:intensity_u> xsd:decimal (value >= 0.0) </VRPTx:intensity_u> [0..1]
<VRPTx:pdbx_detector_x> xsd:decimal </VRPTx:pdbx_detector_x> [0..1]
<VRPTx:pdbx_detector_y> xsd:decimal </VRPTx:pdbx_detector_y> [0..1]
<VRPTx:pdbx_image_id> xsd:int (value >= 0) </VRPTx:pdbx_image_id> [0..1]
<VRPTx:pdbx_rotation_angle
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_rotation_angle>
<VRPTx:pdbx_scale_value> xsd:decimal (value >= 0.0) </VRPTx:pdbx_scale_value> [0..1]
<VRPTx:pdbx_scan_angle
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_scan_angle>
<VRPTx:scale_group_code> xsd:string </VRPTx:scale_group_code> [0..1]
<VRPTx:scan_mode> xsd:string (value comes from list: {'om'|'ot'|'q'}) </VRPTx:scan_mode> [0..1]
<VRPTx:scan_mode_backgd> xsd:string (value comes from list: {'st'|'mo'}) </VRPTx:scan_mode_backgd> [0..1]
<VRPTx:scan_rate
units="degrees_per_minute [0..1]"> [0..1]
xsd:decimal
</VRPTx:scan_rate>
<VRPTx:scan_time_backgd
units="seconds [0..1]"> [0..1]
xsd:decimal
</VRPTx:scan_time_backgd>
<VRPTx:scan_width> xsd:decimal (0.0 <= value <= 90.0) </VRPTx:scan_width> [0..1]
<VRPTx:sint_over_lambda> xsd:decimal (value >= 0.0) </VRPTx:sint_over_lambda> [0..1]
<VRPTx:standard_code> xsd:string </VRPTx:standard_code> [0..1]
<VRPTx:wavelength> xsd:decimal (value >= 0.0) </VRPTx:wavelength> [0..1]
<VRPTx:wavelength_id> xsd:string </VRPTx:wavelength_id> [0..1]
End All
</VRPTx:diffrn_refln>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_reflnType">
<xsd:sequence>
<xsd:element name="diffrn_refln" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="angle_chi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_kappa" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_omega" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_phi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_psi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_theta" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="attenuator_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="class_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="counts_bg_1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="counts_bg_2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="counts_net" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="counts_peak" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="counts_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="detect_slit_horiz" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="90.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="detect_slit_vert" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="90.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="elapsed_time" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="index_h" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="index_k" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="index_l" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="intensity_net" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="intensity_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="intensity_u" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_detector_x" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_detector_y" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_image_id" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_rotation_angle" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_scale_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_scan_angle" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="scale_group_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="scan_mode" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="om"/>
<xsd:enumeration value="ot"/>
<xsd:enumeration value="q"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="scan_mode_backgd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="st"/>
<xsd:enumeration value="mo"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="scan_rate" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_per_minute" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="scan_time_backgd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="seconds" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="scan_width" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="90.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="sint_over_lambda" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="standard_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wavelength" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wavelength_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_reflnsType

Super-types: None
Sub-types: None
Name diffrn_reflnsType
Abstract no
Documentation Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in a diffraction data set.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_reflns.html.
XML Instance Representation
<...>
<VRPTx:diffrn_reflns
diffrn_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:av_R_equivalents> xsd:decimal (value >= 0.0) </VRPTx:av_R_equivalents> [0..1]
<VRPTx:av_sigmaI_over_netI> xsd:decimal (value >= 0.0) </VRPTx:av_sigmaI_over_netI> [0..1]
<VRPTx:av_unetI_over_netI> xsd:decimal (value >= 0.0) </VRPTx:av_unetI_over_netI> [0..1]
<VRPTx:limit_h_max> xsd:int </VRPTx:limit_h_max> [0..1]
<VRPTx:limit_h_min> xsd:int </VRPTx:limit_h_min> [0..1]
<VRPTx:limit_k_max> xsd:int </VRPTx:limit_k_max> [0..1]
<VRPTx:limit_k_min> xsd:int </VRPTx:limit_k_min> [0..1]
<VRPTx:limit_l_max> xsd:int </VRPTx:limit_l_max> [0..1]
<VRPTx:limit_l_min> xsd:int </VRPTx:limit_l_min> [0..1]
<VRPTx:number> xsd:int (value >= 0) </VRPTx:number> [0..1]
<VRPTx:pdbx_Rmerge_I_obs> xsd:decimal </VRPTx:pdbx_Rmerge_I_obs> [0..1]
<VRPTx:pdbx_Rsym_value> xsd:decimal </VRPTx:pdbx_Rsym_value> [0..1]
<VRPTx:pdbx_chi_squared> xsd:decimal </VRPTx:pdbx_chi_squared> [0..1]
<VRPTx:pdbx_d_res_high> xsd:decimal </VRPTx:pdbx_d_res_high> [0..1]
<VRPTx:pdbx_d_res_low> xsd:decimal </VRPTx:pdbx_d_res_low> [0..1]
<VRPTx:pdbx_number_obs> xsd:int </VRPTx:pdbx_number_obs> [0..1]
<VRPTx:pdbx_observed_criterion> xsd:decimal </VRPTx:pdbx_observed_criterion> [0..1]
<VRPTx:pdbx_percent_possible_obs> xsd:decimal </VRPTx:pdbx_percent_possible_obs> [0..1]
<VRPTx:pdbx_redundancy> xsd:decimal </VRPTx:pdbx_redundancy> [0..1]
<VRPTx:pdbx_rejects> xsd:int </VRPTx:pdbx_rejects> [0..1]
<VRPTx:reduction_process> xsd:string </VRPTx:reduction_process> [0..1]
<VRPTx:theta_max> xsd:decimal (0.0 <= value <= 90.0) </VRPTx:theta_max> [0..1]
<VRPTx:theta_min> xsd:decimal (0.0 <= value <= 90.0) </VRPTx:theta_min> [0..1]
<VRPTx:transf_matrix11> xsd:decimal </VRPTx:transf_matrix11> [0..1]
<VRPTx:transf_matrix12> xsd:decimal </VRPTx:transf_matrix12> [0..1]
<VRPTx:transf_matrix13> xsd:decimal </VRPTx:transf_matrix13> [0..1]
<VRPTx:transf_matrix21> xsd:decimal </VRPTx:transf_matrix21> [0..1]
<VRPTx:transf_matrix22> xsd:decimal </VRPTx:transf_matrix22> [0..1]
<VRPTx:transf_matrix23> xsd:decimal </VRPTx:transf_matrix23> [0..1]
<VRPTx:transf_matrix31> xsd:decimal </VRPTx:transf_matrix31> [0..1]
<VRPTx:transf_matrix32> xsd:decimal </VRPTx:transf_matrix32> [0..1]
<VRPTx:transf_matrix33> xsd:decimal </VRPTx:transf_matrix33> [0..1]
End All
</VRPTx:diffrn_reflns>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_reflnsType">
<xsd:sequence>
<xsd:element name="diffrn_reflns" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="av_R_equivalents" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="av_sigmaI_over_netI" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="av_unetI_over_netI" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="limit_h_max" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_h_min" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_k_max" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_k_min" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_l_max" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_l_min" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_Rmerge_I_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_Rsym_value" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_chi_squared" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_d_res_high" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_d_res_low" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_obs" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_observed_criterion" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_percent_possible_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_redundancy" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_rejects" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reduction_process" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="theta_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="90.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="theta_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="90.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="transf_matrix11" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="transf_matrix12" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="transf_matrix13" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="transf_matrix21" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="transf_matrix22" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="transf_matrix23" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="transf_matrix31" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="transf_matrix32" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="transf_matrix33" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_reflns_classType

Super-types: None
Sub-types: None
Name diffrn_reflns_classType
Abstract no
Documentation Data items in the DIFFRN_REFLNS_CLASS category record details about the classes of reflections measured in the diffraction experiment. Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. Each reflection class is defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. <VRPTx:diffrn_reflns_classCategory> <VRPTx:diffrn_reflns_class code="Main"> <VRPTx:av_R_eq>0.015</VRPTx:av_R_eq> <VRPTx:d_res_high>0.551</VRPTx:d_res_high> <VRPTx:d_res_low>6.136</VRPTx:d_res_low> <VRPTx:description>m=0; main reflections</VRPTx:description> <VRPTx:number>1580</VRPTx:number> </VRPTx:diffrn_reflns_class> <VRPTx:diffrn_reflns_class code="Sat1"> <VRPTx:av_R_eq>0.010</VRPTx:av_R_eq> <VRPTx:d_res_high>0.551</VRPTx:d_res_high> <VRPTx:d_res_low>6.136</VRPTx:d_res_low> <VRPTx:description>m=1; first-order satellites</VRPTx:description> <VRPTx:number>1045</VRPTx:number> </VRPTx:diffrn_reflns_class> </VRPTx:diffrn_reflns_classCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_reflns_class.html.
XML Instance Representation
<...>
<VRPTx:diffrn_reflns_class
code=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:av_R_eq> xsd:decimal (value >= 0.0) </VRPTx:av_R_eq> [0..1]
<VRPTx:av_sgI_over_I> xsd:decimal (value >= 0.0) </VRPTx:av_sgI_over_I> [0..1]
<VRPTx:av_uI_over_I> xsd:decimal (value >= 0.0) </VRPTx:av_uI_over_I> [0..1]
<VRPTx:d_res_high> xsd:decimal (value >= 0.0) </VRPTx:d_res_high> [0..1]
<VRPTx:d_res_low> xsd:decimal (value >= 0.0) </VRPTx:d_res_low> [0..1]
<VRPTx:description> xsd:string </VRPTx:description> [0..1]
<VRPTx:number> xsd:int (value >= 0) </VRPTx:number> [0..1]
End All
</VRPTx:diffrn_reflns_class>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_reflns_classType">
<xsd:sequence>
<xsd:element name="diffrn_reflns_class" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="av_R_eq" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="av_sgI_over_I" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="av_uI_over_I" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_high" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="description" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="code" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_scale_groupType

Super-types: None
Sub-types: None
Name diffrn_scale_groupType
Abstract no
Documentation Data items in the DIFFRN_SCALE_GROUP category record details of the scaling factors applied to place all intensities in the reflection lists on a common scale. Scaling groups might, for example, correspond to each film in a multi-film data set or each crystal in a multi-crystal data set. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. <VRPTx:diffrn_scale_groupCategory> <VRPTx:diffrn_scale_group code="A24"> <VRPTx:I_net>1.021</VRPTx:I_net> </VRPTx:diffrn_scale_group> </VRPTx:diffrn_scale_groupCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_scale_group.html.
XML Instance Representation
<...>
<VRPTx:diffrn_scale_group
code=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:I_net> xsd:decimal (value >= 0.0) </VRPTx:I_net> [0..1]
End All
</VRPTx:diffrn_scale_group>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_scale_groupType">
<xsd:sequence>
<xsd:element name="diffrn_scale_group" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="I_net" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="code" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_sourceType

Super-types: None
Sub-types: None
Name diffrn_sourceType
Abstract no
Documentation Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:diffrn_sourceCategory> <VRPTx:diffrn_source diffrn_id="s1"> <VRPTx:current>180</VRPTx:current> <VRPTx:power>50</VRPTx:power> <VRPTx:size>8mm x 0.4 mm broad-focus</VRPTx:size> <VRPTx:source>rotating anode</VRPTx:source> <VRPTx:type>Rigaku RU-200</VRPTx:type> </VRPTx:diffrn_source> </VRPTx:diffrn_sourceCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_source.html.
XML Instance Representation
<...>
<VRPTx:diffrn_source
diffrn_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:current
units="milliamperes [0..1]"> [0..1]
xsd:decimal
</VRPTx:current>
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:pdbx_synchrotron_beamline> xsd:string </VRPTx:pdbx_synchrotron_beamline> [0..1]
<VRPTx:pdbx_synchrotron_site> xsd:string </VRPTx:pdbx_synchrotron_site> [0..1]
<VRPTx:pdbx_wavelength> xsd:string </VRPTx:pdbx_wavelength> [0..1]
<VRPTx:pdbx_wavelength_list> xsd:string </VRPTx:pdbx_wavelength_list> [0..1]
<VRPTx:power
units="kilowatts [0..1]"> [0..1]
xsd:decimal
</VRPTx:power>
<VRPTx:size> xsd:string </VRPTx:size> [0..1]
<VRPTx:source> xsd:string </VRPTx:source> [0..1]
<VRPTx:take-off_angle> xsd:decimal (0.00 <= value <= 90.0) </VRPTx:take-off_angle> [0..1]
<VRPTx:target> xsd:string (value comes from list: {'H'|'He'|'Li'|'Be'|'B'|'C'|'N'|'O'|'F'|'Ne'|'Na'|'Mg'|'Al'|'Si'|'P'|'S'|'Cl'|'Ar'|'K'|'Ca'|'Sc'|'Ti'|'V'|'Cr'|'Mn'|'Fe'|'Co'|'Ni'|'Cu'|'Zn'|'Ga'|'Ge'|'As'|'Se'|'Br'|'Kr'|'Rb'|'Sr'|'Y'|'Zr'|'Nb'|'Mo'|'Tc'|'Ru'|'Rh'|'Pd'|'Ag'|'Cd'|'In'|'Sn'|'Sb'|'Te'|'I'|'Xe'|'Cs'|'Ba'|'La'|'Ce'|'Pr'|'Nd'|'Pm'|'Sm'|'Eu'|'Gd'|'Tb'|'Dy'|'Ho'|'Er'|'Tm'|'Yb'|'Lu'|'Hf'|'Ta'|'W'|'Re'|'Os'|'Ir'|'Pt'|'Au'|'Hg'|'Tl'|'Pb'|'Bi'|'Po'|'At'|'Rn'|'Fr'|'Ra'|'Ac'|'Th'|'Pa'|'U'|'Np'|'Pu'|'Am'|'Cm'|'Bk'|'Cf'|'Es'|'Fm'|'Md'|'No'|'Lr'}) </VRPTx:target> [0..1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
<VRPTx:voltage
units="kilovolts [0..1]"> [0..1]
xsd:decimal
</VRPTx:voltage>
End All
</VRPTx:diffrn_source>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_sourceType">
<xsd:sequence>
<xsd:element name="diffrn_source" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="current" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="milliamperes" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_synchrotron_beamline" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_synchrotron_site" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_wavelength" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_wavelength_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="kilowatts" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="size" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="source" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="take-off_angle" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.00"/>
<xsd:maxInclusive value="90.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="target" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="H"/>
<xsd:enumeration value="He"/>
<xsd:enumeration value="Li"/>
<xsd:enumeration value="Be"/>
<xsd:enumeration value="B"/>
<xsd:enumeration value="C"/>
<xsd:enumeration value="N"/>
<xsd:enumeration value="O"/>
<xsd:enumeration value="F"/>
<xsd:enumeration value="Ne"/>
<xsd:enumeration value="Na"/>
<xsd:enumeration value="Mg"/>
<xsd:enumeration value="Al"/>
<xsd:enumeration value="Si"/>
<xsd:enumeration value="P"/>
<xsd:enumeration value="S"/>
<xsd:enumeration value="Cl"/>
<xsd:enumeration value="Ar"/>
<xsd:enumeration value="K"/>
<xsd:enumeration value="Ca"/>
<xsd:enumeration value="Sc"/>
<xsd:enumeration value="Ti"/>
<xsd:enumeration value="V"/>
<xsd:enumeration value="Cr"/>
<xsd:enumeration value="Mn"/>
<xsd:enumeration value="Fe"/>
<xsd:enumeration value="Co"/>
<xsd:enumeration value="Ni"/>
<xsd:enumeration value="Cu"/>
<xsd:enumeration value="Zn"/>
<xsd:enumeration value="Ga"/>
<xsd:enumeration value="Ge"/>
<xsd:enumeration value="As"/>
<xsd:enumeration value="Se"/>
<xsd:enumeration value="Br"/>
<xsd:enumeration value="Kr"/>
<xsd:enumeration value="Rb"/>
<xsd:enumeration value="Sr"/>
<xsd:enumeration value="Y"/>
<xsd:enumeration value="Zr"/>
<xsd:enumeration value="Nb"/>
<xsd:enumeration value="Mo"/>
<xsd:enumeration value="Tc"/>
<xsd:enumeration value="Ru"/>
<xsd:enumeration value="Rh"/>
<xsd:enumeration value="Pd"/>
<xsd:enumeration value="Ag"/>
<xsd:enumeration value="Cd"/>
<xsd:enumeration value="In"/>
<xsd:enumeration value="Sn"/>
<xsd:enumeration value="Sb"/>
<xsd:enumeration value="Te"/>
<xsd:enumeration value="I"/>
<xsd:enumeration value="Xe"/>
<xsd:enumeration value="Cs"/>
<xsd:enumeration value="Ba"/>
<xsd:enumeration value="La"/>
<xsd:enumeration value="Ce"/>
<xsd:enumeration value="Pr"/>
<xsd:enumeration value="Nd"/>
<xsd:enumeration value="Pm"/>
<xsd:enumeration value="Sm"/>
<xsd:enumeration value="Eu"/>
<xsd:enumeration value="Gd"/>
<xsd:enumeration value="Tb"/>
<xsd:enumeration value="Dy"/>
<xsd:enumeration value="Ho"/>
<xsd:enumeration value="Er"/>
<xsd:enumeration value="Tm"/>
<xsd:enumeration value="Yb"/>
<xsd:enumeration value="Lu"/>
<xsd:enumeration value="Hf"/>
<xsd:enumeration value="Ta"/>
<xsd:enumeration value="W"/>
<xsd:enumeration value="Re"/>
<xsd:enumeration value="Os"/>
<xsd:enumeration value="Ir"/>
<xsd:enumeration value="Pt"/>
<xsd:enumeration value="Au"/>
<xsd:enumeration value="Hg"/>
<xsd:enumeration value="Tl"/>
<xsd:enumeration value="Pb"/>
<xsd:enumeration value="Bi"/>
<xsd:enumeration value="Po"/>
<xsd:enumeration value="At"/>
<xsd:enumeration value="Rn"/>
<xsd:enumeration value="Fr"/>
<xsd:enumeration value="Ra"/>
<xsd:enumeration value="Ac"/>
<xsd:enumeration value="Th"/>
<xsd:enumeration value="Pa"/>
<xsd:enumeration value="U"/>
<xsd:enumeration value="Np"/>
<xsd:enumeration value="Pu"/>
<xsd:enumeration value="Am"/>
<xsd:enumeration value="Cm"/>
<xsd:enumeration value="Bk"/>
<xsd:enumeration value="Cf"/>
<xsd:enumeration value="Es"/>
<xsd:enumeration value="Fm"/>
<xsd:enumeration value="Md"/>
<xsd:enumeration value="No"/>
<xsd:enumeration value="Lr"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="voltage" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="kilovolts" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_standard_reflnType

Super-types: None
Sub-types: None
Name diffrn_standard_reflnType
Abstract no
Documentation Data items in the DIFFRN_STANDARD_REFLN category record details about the reflections treated as standards during the measurement of a set of diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <VRPTx:diffrn_standard_reflnCategory> <VRPTx:diffrn_standard_refln code="1" diffrn_id="s1"> <VRPTx:index_h>3</VRPTx:index_h> <VRPTx:index_k>2</VRPTx:index_k> <VRPTx:index_l>4</VRPTx:index_l> </VRPTx:diffrn_standard_refln> <VRPTx:diffrn_standard_refln code="1" diffrn_id="s1"> <VRPTx:index_h>1</VRPTx:index_h> <VRPTx:index_k>9</VRPTx:index_k> <VRPTx:index_l>1</VRPTx:index_l> </VRPTx:diffrn_standard_refln> <VRPTx:diffrn_standard_refln code="1" diffrn_id="s1"> <VRPTx:index_h>3</VRPTx:index_h> <VRPTx:index_k>0</VRPTx:index_k> <VRPTx:index_l>10</VRPTx:index_l> </VRPTx:diffrn_standard_refln> </VRPTx:diffrn_standard_reflnCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_standard_refln.html.
XML Instance Representation
<...>
<VRPTx:diffrn_standard_refln
code=" xsd:string [1]"
diffrn_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:index_h> xsd:int </VRPTx:index_h> [1]
<VRPTx:index_k> xsd:int </VRPTx:index_k> [1]
<VRPTx:index_l> xsd:int </VRPTx:index_l> [1]
End All
</VRPTx:diffrn_standard_refln>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_standard_reflnType">
<xsd:sequence>
<xsd:element name="diffrn_standard_refln" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="index_h" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="index_k" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="index_l" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="code" type=" xsd:string " use="required"/>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: diffrn_standardsType

Super-types: None
Sub-types: None
Name diffrn_standardsType
Abstract no
Documentation Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during the measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves. Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <VRPTx:diffrn_standardsCategory> <VRPTx:diffrn_standards diffrn_id="s1"> <VRPTx:decay_>0</VRPTx:decay_> <VRPTx:interval_time>120</VRPTx:interval_time> <VRPTx:number>3</VRPTx:number> </VRPTx:diffrn_standards> </VRPTx:diffrn_standardsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/diffrn_standards.html.
XML Instance Representation
<...>
<VRPTx:diffrn_standards
diffrn_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:decay_> xsd:decimal (value <= 100.0) </VRPTx:decay_> [0..1]
<VRPTx:interval_count> xsd:int (value >= 0) </VRPTx:interval_count> [0..1]
<VRPTx:interval_time> xsd:decimal (value >= 0) </VRPTx:interval_time> [0..1]
<VRPTx:number> xsd:int (value >= 0) </VRPTx:number> [0..1]
<VRPTx:scale_sigma> xsd:decimal (value >= 0.0) </VRPTx:scale_sigma> [0..1]
End All
</VRPTx:diffrn_standards>
</...>
Schema Component Representation
<xsd:complexType name="diffrn_standardsType">
<xsd:sequence>
<xsd:element name="diffrn_standards" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="decay_" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="interval_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="interval_time" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="scale_sigma" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_2d_crystal_entityType

Super-types: None
Sub-types: None
Name em_2d_crystal_entityType
Abstract no
Documentation Data items in the EM_SYMMETRY_2DX category record 2D crystal symmetry parameters utilized in a 3DEM reconstruction.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_2d_crystal_entity.html.
XML Instance Representation
<...>
<VRPTx:em_2d_crystal_entity
id=" xsd:string [1]"
image_processing_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:angle_gamma> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:angle_gamma> [1]
<VRPTx:c_sampling_length> xsd:decimal (value >= 0.0) </VRPTx:c_sampling_length> [0..1]
<VRPTx:length_a> xsd:decimal (value >= 0.0) </VRPTx:length_a> [1]
<VRPTx:length_b> xsd:decimal (value >= 0.0) </VRPTx:length_b> [1]
<VRPTx:length_c> xsd:decimal (value >= 0.0) </VRPTx:length_c> [1]
<VRPTx:space_group_name_H-M> xsd:string (value comes from list: {'P 1'|'P 2'|'P 1 2'|'P 1 21'|'C 1 2'|'P 2 2 2'|'P 2 2 21'|'P 2 21 21'|'C 2 2 2'|'P 4'|'P 4 2 2'|'P 4 21 2'|'P 3'|'P 3 1 2'|'P 3 2 1'|'P 6'|'P 6 2 2'}) </VRPTx:space_group_name_H-M> [1]
End All
</VRPTx:em_2d_crystal_entity>
</...>
Schema Component Representation
<xsd:complexType name="em_2d_crystal_entityType">
<xsd:sequence>
<xsd:element name="em_2d_crystal_entity" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="angle_gamma" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="c_sampling_length" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="length_a" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="length_b" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="length_c" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="space_group_name_H-M" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="P 1"/>
<xsd:enumeration value="P 2"/>
<xsd:enumeration value="P 1 2"/>
<xsd:enumeration value="P 1 21"/>
<xsd:enumeration value="C 1 2"/>
<xsd:enumeration value="P 2 2 2"/>
<xsd:enumeration value="P 2 2 21"/>
<xsd:enumeration value="P 2 21 21"/>
<xsd:enumeration value="C 2 2 2"/>
<xsd:enumeration value="P 4"/>
<xsd:enumeration value="P 4 2 2"/>
<xsd:enumeration value="P 4 21 2"/>
<xsd:enumeration value="P 3"/>
<xsd:enumeration value="P 3 1 2"/>
<xsd:enumeration value="P 3 2 1"/>
<xsd:enumeration value="P 6"/>
<xsd:enumeration value="P 6 2 2"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="image_processing_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_3d_crystal_entityType

Super-types: None
Sub-types: None
Name em_3d_crystal_entityType
Abstract no
Documentation Data items in the EM_SYMMETRY_3DX category record 3D crystal symmetry parameters utilized in 3DEM reconstruction averaging.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_3d_crystal_entity.html.
XML Instance Representation
<...>
<VRPTx:em_3d_crystal_entity
id=" xsd:string [1]"
image_processing_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:angle_alpha> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:angle_alpha> [1]
<VRPTx:angle_beta> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:angle_beta> [1]
<VRPTx:angle_gamma> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:angle_gamma> [1]
<VRPTx:length_a> xsd:decimal (value >= 0.0) </VRPTx:length_a> [1]
<VRPTx:length_b> xsd:decimal (value >= 0.0) </VRPTx:length_b> [1]
<VRPTx:length_c> xsd:decimal (value >= 0.0) </VRPTx:length_c> [1]
<VRPTx:space_group_name> xsd:string </VRPTx:space_group_name> [1]
<VRPTx:space_group_num> xsd:int (1 <= value <= 230) </VRPTx:space_group_num> [1]
End All
</VRPTx:em_3d_crystal_entity>
</...>
Schema Component Representation
<xsd:complexType name="em_3d_crystal_entityType">
<xsd:sequence>
<xsd:element name="em_3d_crystal_entity" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="angle_alpha" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="angle_beta" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="angle_gamma" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="length_a" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="length_b" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="length_c" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="space_group_name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="space_group_num" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
<xsd:maxInclusive value="230"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="image_processing_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_3d_fittingType

Super-types: None
Sub-types: None
Name em_3d_fittingType
Abstract no
Documentation Data items in the 3D_FITTING category record details of the method of fitting atomic coordinates from a PDB file into a 3d-em volume map file Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_3d_fittingCategory> <VRPTx:em_3d_fitting entry_id="1DYL" id="1"> <VRPTx:details> THE CRYSTAL STRUCTURE OF THE CAPSID PROTEIN FROM CHOI ET AL (1997) PROTEINS 3 27:345-359 (SUBUNIT A OF PDB FILE 1VCQ) WAS PLACED INTO THE CRYO-EM DENSITY MAP. THE CAPSID PROTEIN WAS FIRST MANUALLY POSITIONED INTO THE CRYO-EM DENSITY CORRESPONDING TO POSITIONS OF THE FOUR INDEPENDENT MONOMER DENSITIES BETWEEN THE INNER LEAFLET OF THE BILAYER AND THE RNA. THESE POSITIONS WERE THEN REFINED BY RIGID BODY REFINEMENT IN REAL SPACE WITH THE PROGRAM EMFIT (CHENG ET AL. 1995, CELL 80, 621-630). THE QUALITY OF THE FIT CAN BE SEEN FROM THE MAP DENSITY WITHIN THE PROTEIN. ALL 4563 ATOMS ARE IN DENSITY OF AT LEAST 4 SIGMA (96.73) ABOVE THE AVERAGE (512.04), 1167 ATOMS ARE IN DENSITY BETWEEN 4 AND 5 SIGMA, 3174 ATOMS ARE IN DENSITY BETWEEN 5 AND 6 SIGMA, AND 222 ATOMS ARE IN DENSTY OF 6 SIGMA OR ABOVE. THE VARIATION IN DENSITY OVER THE FITTED PROTEIN CAN BE VISUALIZED WITH THE PSEUDO TEMPERATURE FACTOR. THE DENSITY VALUE AT EACH ATOM IS GIVEN IN THE 8TH COLUM (USUALLY THE OCCUPANCY) AS THE NUMBER OF STANDARD DEVIATION ABOVE BACKGROUND. COLUMN NINE (USUALLY THE TEMPERATURE FACTOR) CONTAINS THE VALUE OF THE RELATIVE DENSITY WITHIN THE FITTED PROTEIN SCALED LINEARLY SO THAT THE MINIMUM DENSITY IS 100.0 AND THE MAXIMUM DENSITY IS 1.0. THE ATOMS THAT LIE IN THE LOWER DENSITY REGIONS WILL HAVE THE HIGHEST PSEUDO TEMPERATURE FACTORS.</VRPTx:details> <VRPTx:method>AUTOMATIC</VRPTx:method> <VRPTx:overall_b_value xsi:nil="true" /> <VRPTx:ref_protocol>RIGID BODY REFINEMENT</VRPTx:ref_protocol> <VRPTx:ref_space>REAL</VRPTx:ref_space> <VRPTx:target_criteria>R-FACTOR</VRPTx:target_criteria> </VRPTx:em_3d_fitting> </VRPTx:em_3d_fittingCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_3d_fitting.html.
XML Instance Representation
<...>
<VRPTx:em_3d_fitting
entry_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:overall_b_value> xsd:decimal (value >= 0) </VRPTx:overall_b_value> [0..1]
<VRPTx:ref_protocol> xsd:string (value comes from list: {'RIGID BODY FIT'|'FLEXIBLE FIT'|'BACKBONE TRACE'|'AB INITIO MODEL'|'OTHER'}) </VRPTx:ref_protocol> [0..1]
<VRPTx:ref_space> xsd:string (value comes from list: {'REAL'|'RECIPROCAL'}) </VRPTx:ref_space> [0..1]
<VRPTx:target_criteria> xsd:string </VRPTx:target_criteria> [0..1]
End All
</VRPTx:em_3d_fitting>
</...>
Schema Component Representation
<xsd:complexType name="em_3d_fittingType">
<xsd:sequence>
<xsd:element name="em_3d_fitting" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="overall_b_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ref_protocol" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="RIGID BODY FIT"/>
<xsd:enumeration value="FLEXIBLE FIT"/>
<xsd:enumeration value="BACKBONE TRACE"/>
<xsd:enumeration value="AB INITIO MODEL"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ref_space" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="REAL"/>
<xsd:enumeration value="RECIPROCAL"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="target_criteria" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_3d_fitting_listType

Super-types: None
Sub-types: None
Name em_3d_fitting_listType
Abstract no
Documentation Data items in the 3D_FITTING_LIST category lists the methods of fitting atomic coordinates from a PDB file into a 3d-em volume map file Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_3d_fitting_listCategory> <VRPTx:em_3d_fitting_list _3d_fitting_id="l" id="1"> <VRPTx:pdb_chain_id xsi:nil="true" /> <VRPTx:pdb_entry_id>1VCQ</VRPTx:pdb_entry_id> </VRPTx:em_3d_fitting_list> </VRPTx:em_3d_fitting_listCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_3d_fitting_list.html.
XML Instance Representation
<...>
<VRPTx:em_3d_fitting_list
_3d_fitting_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:accession_code> xsd:string </VRPTx:accession_code> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:pdb_chain_id> xsd:string </VRPTx:pdb_chain_id> [0..1]
<VRPTx:pdb_chain_residue_range> xsd:string </VRPTx:pdb_chain_residue_range> [0..1]
<VRPTx:pdb_entry_id> xsd:string </VRPTx:pdb_entry_id> [0..1]
<VRPTx:source_name> xsd:string (value comes from list: {'PDB'|'AlphaFold'|'RoseTTAFold'|'ModelArchive'|'SwissModel'|'Modeller'|'ITasser'|'Other'}) </VRPTx:source_name> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'in silico model'|'experimental model'|'integrative model'|'other'}) </VRPTx:type> [0..1]
End All
</VRPTx:em_3d_fitting_list>
</...>
Schema Component Representation
<xsd:complexType name="em_3d_fitting_listType">
<xsd:sequence>
<xsd:element name="em_3d_fitting_list" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="accession_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_chain_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_chain_residue_range" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_entry_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="source_name" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="PDB"/>
<xsd:enumeration value="AlphaFold"/>
<xsd:enumeration value="RoseTTAFold"/>
<xsd:enumeration value="ModelArchive"/>
<xsd:enumeration value="SwissModel"/>
<xsd:enumeration value="Modeller"/>
<xsd:enumeration value="ITasser"/>
<xsd:enumeration value="Other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="in silico model"/>
<xsd:enumeration value="experimental model"/>
<xsd:enumeration value="integrative model"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="_3d_fitting_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_3d_reconstructionType

Super-types: None
Sub-types: None
Name em_3d_reconstructionType
Abstract no
Documentation Data items in the EM_3D_RECONSTRUCTION category record details of the 3D reconstruction procedure from 2D projections. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_3d_reconstructionCategory> <VRPTx:em_3d_reconstruction id="1"> <VRPTx:actual_pixel_size>2.52</VRPTx:actual_pixel_size> <VRPTx:details xsi:nil="true" /> <VRPTx:entry_id>1DYL</VRPTx:entry_id> <VRPTx:method>CROSS-COMMON LINES</VRPTx:method> <VRPTx:nominal_pixel_size>2.64</VRPTx:nominal_pixel_size> <VRPTx:resolution>9</VRPTx:resolution> <VRPTx:resolution_method xsi:nil="true" /> </VRPTx:em_3d_reconstruction> </VRPTx:em_3d_reconstructionCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_3d_reconstruction.html.
XML Instance Representation
<...>
<VRPTx:em_3d_reconstruction
id=" xsd:string [1]"
image_processing_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:actual_pixel_size> xsd:decimal </VRPTx:actual_pixel_size> [0..1]
<VRPTx:algorithm> xsd:string </VRPTx:algorithm> [0..1]
<VRPTx:citation_id> xsd:string </VRPTx:citation_id> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:entry_id> xsd:string </VRPTx:entry_id> [1]
<VRPTx:euler_angles_details> xsd:string </VRPTx:euler_angles_details> [0..1]
<VRPTx:magnification_calibration> xsd:string </VRPTx:magnification_calibration> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:nominal_pixel_size> xsd:decimal </VRPTx:nominal_pixel_size> [0..1]
<VRPTx:num_class_averages> xsd:int (value >= 0) </VRPTx:num_class_averages> [0..1]
<VRPTx:num_particles> xsd:int (value >= 0) </VRPTx:num_particles> [0..1]
<VRPTx:refinement_type> xsd:string (value comes from list: {'HALF-MAPS REFINED AGAINST SAME DATA'|'HALF-MAPS REFINED INDEPENDENTLY'|'HALF-MAPS REFINED WITH FREQUENCY RANGE OMITTED'|'HALF-MAPS REFINED INDEPENDENTLY WITH FREQUENCY RANGE OMITTED'|'OTHER'}) </VRPTx:refinement_type> [0..1]
<VRPTx:resolution> xsd:decimal (value >= 0.0) </VRPTx:resolution> [0..1]
<VRPTx:resolution_method> xsd:string </VRPTx:resolution_method> [0..1]
<VRPTx:symmetry_type> xsd:string (value comes from list: {'POINT'|'HELICAL'|'2D CRYSTAL'|'3D CRYSTAL'}) </VRPTx:symmetry_type> [0..1]
End All
</VRPTx:em_3d_reconstruction>
</...>
Schema Component Representation
<xsd:complexType name="em_3d_reconstructionType">
<xsd:sequence>
<xsd:element name="em_3d_reconstruction" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="actual_pixel_size" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="algorithm" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="citation_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entry_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="euler_angles_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="magnification_calibration" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="nominal_pixel_size" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="num_class_averages" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="num_particles" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="refinement_type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="HALF-MAPS REFINED AGAINST SAME DATA"/>
<xsd:enumeration value="HALF-MAPS REFINED INDEPENDENTLY"/>
<xsd:enumeration value="HALF-MAPS REFINED WITH FREQUENCY RANGE OMITTED"/>
<xsd:enumeration value="HALF-MAPS REFINED INDEPENDENTLY WITH FREQUENCY RANGE OMITTED"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="resolution" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="resolution_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="symmetry_type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="POINT"/>
<xsd:enumeration value="HELICAL"/>
<xsd:enumeration value="2D CRYSTAL"/>
<xsd:enumeration value="3D CRYSTAL"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="image_processing_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_adminType

Super-types: None
Sub-types: None
Name em_adminType
Abstract no
Documentation Administration-related data items Example 1 <VRPTx:em_adminCategory> <VRPTx:em_admin entry_id="D_100005"> <VRPTx:current_status>REL</VRPTx:current_status> <VRPTx:deposition_date>2008-12-01</VRPTx:deposition_date> <VRPTx:details xsi:nil="true" /> <VRPTx:last_update>2011-05-22</VRPTx:last_update> <VRPTx:map_release_date>2009-12-01</VRPTx:map_release_date> </VRPTx:em_admin> </VRPTx:em_adminCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_admin.html.
XML Instance Representation
<...>
<VRPTx:em_admin
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:current_status> xsd:string (value comes from list: {'PROC'|'WAIT'|'AUTH'|'REUP'|'REPL'|'AUXU'|'AUXS'|'AUCO'|'REFI'|'POLC'|'HPUB'|'HOLD'|'HOLD8W'|'REL'|'WDRN'|'OBS'}) </VRPTx:current_status> [0..1]
<VRPTx:deposition_date> xsd:date </VRPTx:deposition_date> [0..1]
<VRPTx:deposition_site> xsd:string (value comes from list: {'PDBE'|'RCSB'|'PDBJ'|'PDBC'}) </VRPTx:deposition_site> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:last_update> xsd:date </VRPTx:last_update> [0..1]
<VRPTx:map_release_date> xsd:date </VRPTx:map_release_date> [0..1]
<VRPTx:title> xsd:string </VRPTx:title> [0..1]
End All
</VRPTx:em_admin>
</...>
Schema Component Representation
<xsd:complexType name="em_adminType">
<xsd:sequence>
<xsd:element name="em_admin" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="current_status" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="PROC"/>
<xsd:enumeration value="WAIT"/>
<xsd:enumeration value="AUTH"/>
<xsd:enumeration value="REUP"/>
<xsd:enumeration value="REPL"/>
<xsd:enumeration value="AUXU"/>
<xsd:enumeration value="AUXS"/>
<xsd:enumeration value="AUCO"/>
<xsd:enumeration value="REFI"/>
<xsd:enumeration value="POLC"/>
<xsd:enumeration value="HPUB"/>
<xsd:enumeration value="HOLD"/>
<xsd:enumeration value="HOLD8W"/>
<xsd:enumeration value="REL"/>
<xsd:enumeration value="WDRN"/>
<xsd:enumeration value="OBS"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="deposition_date" type=" xsd:date " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="deposition_site" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="PDBE"/>
<xsd:enumeration value="RCSB"/>
<xsd:enumeration value="PDBJ"/>
<xsd:enumeration value="PDBC"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="last_update" type=" xsd:date " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="map_release_date" type=" xsd:date " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="title" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_bufferType

Super-types: None
Sub-types: None
Name em_bufferType
Abstract no
Documentation Data items in the BUFFER category record details of the sample buffer.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_buffer.html.
XML Instance Representation
<...>
<VRPTx:em_buffer
id=" xsd:string [1]"
specimen_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
<VRPTx:pH> xsd:decimal (0.0 <= value <= 14.0) </VRPTx:pH> [0..1]
End All
</VRPTx:em_buffer>
</...>
Schema Component Representation
<xsd:complexType name="em_bufferType">
<xsd:sequence>
<xsd:element name="em_buffer" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pH" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="14.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="specimen_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_buffer_componentType

Super-types: None
Sub-types: None
Name em_buffer_componentType
Abstract no
Documentation Buffer category
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_buffer_component.html.
XML Instance Representation
<...>
<VRPTx:em_buffer_component
buffer_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:concentration> xsd:decimal (value >= 0.0) </VRPTx:concentration> [0..1]
<VRPTx:concentration_units> xsd:string </VRPTx:concentration_units> [0..1]
<VRPTx:formula> xsd:string </VRPTx:formula> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
End All
</VRPTx:em_buffer_component>
</...>
Schema Component Representation
<xsd:complexType name="em_buffer_componentType">
<xsd:sequence>
<xsd:element name="em_buffer_component" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="concentration" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="concentration_units" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="formula" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="buffer_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_crystal_formationType

Super-types: None
Sub-types: None
Name em_crystal_formationType
Abstract no
Documentation Description of growth of a 2D, 3D, or helical crystal array.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_crystal_formation.html.
XML Instance Representation
<...>
<VRPTx:em_crystal_formation
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:atmosphere> xsd:string </VRPTx:atmosphere> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:instrument> xsd:string </VRPTx:instrument> [0..1]
<VRPTx:lipid_mixture> xsd:string </VRPTx:lipid_mixture> [0..1]
<VRPTx:lipid_protein_ratio> xsd:decimal (value >= 0.0) </VRPTx:lipid_protein_ratio> [0..1]
<VRPTx:specimen_id> xsd:string </VRPTx:specimen_id> [1]
<VRPTx:temperature
units="kelvins [0..1]"> [0..1]
xsd:string
</VRPTx:temperature>
<VRPTx:time> xsd:string </VRPTx:time> [0..1]
<VRPTx:time_unit> xsd:string (value comes from list: {'MINUTE'|'HOUR'|'DAY'|'MONTH'|'YEAR'}) </VRPTx:time_unit> [0..1]
End All
</VRPTx:em_crystal_formation>
</...>
Schema Component Representation
<xsd:complexType name="em_crystal_formationType">
<xsd:sequence>
<xsd:element name="em_crystal_formation" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="atmosphere" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="instrument" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="lipid_mixture" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="lipid_protein_ratio" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="specimen_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="temperature" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:string ">
<xsd:attribute name="units" type=" xsd:string " fixed="kelvins" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="time" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="time_unit" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="MINUTE"/>
<xsd:enumeration value="HOUR"/>
<xsd:enumeration value="DAY"/>
<xsd:enumeration value="MONTH"/>
<xsd:enumeration value="YEAR"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_ctf_correctionType

Super-types: None
Sub-types: None
Name em_ctf_correctionType
Abstract no
Documentation Description of the Contrast Transfer Function (CTF) correction Example 1 - <VRPTx:em_ctf_correctionCategory> <VRPTx:em_ctf_correction id="1"> <VRPTx:em_image_processing_id>1</VRPTx:em_image_processing_id> <VRPTx:type>PHASE FLIPPING ONLY</VRPTx:type> </VRPTx:em_ctf_correction> </VRPTx:em_ctf_correctionCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_ctf_correction.html.
XML Instance Representation
<...>
<VRPTx:em_ctf_correction
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:em_image_processing_id> xsd:string </VRPTx:em_image_processing_id> [0..1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
End All
</VRPTx:em_ctf_correction>
</...>
Schema Component Representation
<xsd:complexType name="em_ctf_correctionType">
<xsd:sequence>
<xsd:element name="em_ctf_correction" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="em_image_processing_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_diffractionType

Super-types: None
Sub-types: None
Name em_diffractionType
Abstract no
Documentation Microscopy parameters relevant only for crystallography Example 1 - <VRPTx:em_diffractionCategory> <VRPTx:em_diffraction id="1"> <VRPTx:camera_length>800</VRPTx:camera_length> <VRPTx:imaging_id>1</VRPTx:imaging_id> </VRPTx:em_diffraction> <VRPTx:em_diffraction id="2"> <VRPTx:camera_length>750</VRPTx:camera_length> <VRPTx:imaging_id>2</VRPTx:imaging_id> </VRPTx:em_diffraction> </VRPTx:em_diffractionCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_diffraction.html.
XML Instance Representation
<...>
<VRPTx:em_diffraction
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:camera_length> xsd:decimal (value >= 0.0) </VRPTx:camera_length> [1]
<VRPTx:imaging_id> xsd:string </VRPTx:imaging_id> [1]
<VRPTx:tilt_angle_list> xsd:string </VRPTx:tilt_angle_list> [0..1]
End All
</VRPTx:em_diffraction>
</...>
Schema Component Representation
<xsd:complexType name="em_diffractionType">
<xsd:sequence>
<xsd:element name="em_diffraction" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="camera_length" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="imaging_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="tilt_angle_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_diffraction_shellType

Super-types: None
Sub-types: None
Name em_diffraction_shellType
Abstract no
Documentation Statistical parameters for electron diffraction measurements within a resolution shell Example 1 - <VRPTx:em_diffraction_shellCategory> <VRPTx:em_diffraction_shell id="1"> <VRPTx:fourier_space_coverage>93.0</VRPTx:fourier_space_coverage> <VRPTx:high_resolution>7.5</VRPTx:high_resolution> <VRPTx:low_resolution>45</VRPTx:low_resolution> <VRPTx:multiplicity>2.3</VRPTx:multiplicity> <VRPTx:num_structure_factors>327</VRPTx:num_structure_factors> <VRPTx:phase_residual>13.5</VRPTx:phase_residual> </VRPTx:em_diffraction_shell> </VRPTx:em_diffraction_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_diffraction_shell.html.
XML Instance Representation
<...>
<VRPTx:em_diffraction_shell
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:em_diffraction_stats_id> xsd:string </VRPTx:em_diffraction_stats_id> [0..1]
<VRPTx:fourier_space_coverage> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:fourier_space_coverage> [1]
<VRPTx:high_resolution> xsd:decimal (value >= 0.0) </VRPTx:high_resolution> [1]
<VRPTx:low_resolution> xsd:decimal (value >= 0.0) </VRPTx:low_resolution> [1]
<VRPTx:multiplicity> xsd:decimal (value >= 0.0) </VRPTx:multiplicity> [1]
<VRPTx:num_structure_factors> xsd:string </VRPTx:num_structure_factors> [1]
<VRPTx:phase_residual> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:phase_residual> [1]
End All
</VRPTx:em_diffraction_shell>
</...>
Schema Component Representation
<xsd:complexType name="em_diffraction_shellType">
<xsd:sequence>
<xsd:element name="em_diffraction_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="em_diffraction_stats_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fourier_space_coverage" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="high_resolution" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="low_resolution" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="multiplicity" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="num_structure_factors" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="phase_residual" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_diffraction_statsType

Super-types: None
Sub-types: None
Name em_diffraction_statsType
Abstract no
Documentation Statistical parameters for electron diffraction measurements Example 1 - <VRPTx:em_diffraction_statsCategory> <VRPTx:em_diffraction_stats id="1"> <VRPTx:fourier_space_coverage>92</VRPTx:fourier_space_coverage> <VRPTx:high_resolution>7.2</VRPTx:high_resolution> <VRPTx:num_intensities_measured>1524</VRPTx:num_intensities_measured> <VRPTx:num_structure_factors>325</VRPTx:num_structure_factors> <VRPTx:overall_phase_error>18.6</VRPTx:overall_phase_error> <VRPTx:overall_phase_residual>9.5</VRPTx:overall_phase_residual> <VRPTx:phase_error_rejection_criteria>None</VRPTx:phase_error_rejection_criteria> <VRPTx:r_merge>19.5</VRPTx:r_merge> <VRPTx:r_sym>23.2</VRPTx:r_sym> </VRPTx:em_diffraction_stats> </VRPTx:em_diffraction_statsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_diffraction_stats.html.
XML Instance Representation
<...>
<VRPTx:em_diffraction_stats
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:fourier_space_coverage> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:fourier_space_coverage> [1]
<VRPTx:high_resolution> xsd:decimal (value >= 0.0) </VRPTx:high_resolution> [1]
<VRPTx:image_processing_id> xsd:string </VRPTx:image_processing_id> [0..1]
<VRPTx:num_intensities_measured> xsd:string </VRPTx:num_intensities_measured> [1]
<VRPTx:num_structure_factors> xsd:string </VRPTx:num_structure_factors> [1]
<VRPTx:overall_phase_error> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:overall_phase_error> [0..1]
<VRPTx:overall_phase_residual> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:overall_phase_residual> [0..1]
<VRPTx:phase_error_rejection_criteria> xsd:string </VRPTx:phase_error_rejection_criteria> [1]
<VRPTx:r_merge> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:r_merge> [1]
<VRPTx:r_sym> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:r_sym> [0..1]
End All
</VRPTx:em_diffraction_stats>
</...>
Schema Component Representation
<xsd:complexType name="em_diffraction_statsType">
<xsd:sequence>
<xsd:element name="em_diffraction_stats" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fourier_space_coverage" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="high_resolution" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="image_processing_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="num_intensities_measured" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="num_structure_factors" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="overall_phase_error" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="overall_phase_residual" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="phase_error_rejection_criteria" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="r_merge" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="r_sym" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_embeddingType

Super-types: None
Sub-types: None
Name em_embeddingType
Abstract no
Documentation Sugar embedding category
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_embedding.html.
XML Instance Representation
<...>
<VRPTx:em_embedding
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:material> xsd:string </VRPTx:material> [1]
<VRPTx:specimen_id> xsd:string </VRPTx:specimen_id> [1]
End All
</VRPTx:em_embedding>
</...>
Schema Component Representation
<xsd:complexType name="em_embeddingType">
<xsd:sequence>
<xsd:element name="em_embedding" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="material" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="specimen_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_entity_assemblyType

Super-types: None
Sub-types: None
Name em_entity_assemblyType
Abstract no
Documentation Data items in the EM_ENTITY_ASSEMBLY category record details about each component of the complex. Example 1 - based on PDB entry 1C2W <VRPTx:em_entity_assemblyCategory> <VRPTx:em_entity_assembly id="1"> <VRPTx:name>50S Ribosomal Subunit</VRPTx:name> <VRPTx:parent_id>0</VRPTx:parent_id> <VRPTx:type>RIBOSOME</VRPTx:type> </VRPTx:em_entity_assembly> </VRPTx:em_entity_assemblyCategory> Example 2 - based on PDB entry 3IY7 <VRPTx:em_entity_assemblyCategory> <VRPTx:em_entity_assembly id="1"> <VRPTx:name>Fab fragment from MAb F interacting with feline panleukopenia virus (FPV)</VRPTx:name> <VRPTx:parent_id>0</VRPTx:parent_id> <VRPTx:type>COMPLEX</VRPTx:type> </VRPTx:em_entity_assembly> <VRPTx:em_entity_assembly id="2"> <VRPTx:name>feline panleukopenia virus</VRPTx:name> <VRPTx:parent_id>1</VRPTx:parent_id> <VRPTx:synonym>FPV</VRPTx:synonym> <VRPTx:type>VIRUS</VRPTx:type> </VRPTx:em_entity_assembly> <VRPTx:em_entity_assembly id="3"> <VRPTx:name>Fab fragment from Mab F</VRPTx:name> <VRPTx:parent_id>1</VRPTx:parent_id> <VRPTx:synonym>Fab</VRPTx:synonym> <VRPTx:type>COMPLEX</VRPTx:type> </VRPTx:em_entity_assembly> </VRPTx:em_entity_assemblyCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_entity_assembly.html.
XML Instance Representation
<...>
<VRPTx:em_entity_assembly
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:entity_id_list> xsd:string </VRPTx:entity_id_list> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [1]
<VRPTx:oligomeric_details> xsd:string </VRPTx:oligomeric_details> [0..1]
<VRPTx:parent_id> xsd:int (value >= 0) </VRPTx:parent_id> [1]
<VRPTx:source> xsd:string (value comes from list: {'NATURAL'|'RECOMBINANT'|'MULTIPLE SOURCES'|'SYNTHETIC'}) </VRPTx:source> [0..1]
<VRPTx:synonym> xsd:string </VRPTx:synonym> [0..1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
End All
</VRPTx:em_entity_assembly>
</...>
Schema Component Representation
<xsd:complexType name="em_entity_assemblyType">
<xsd:sequence>
<xsd:element name="em_entity_assembly" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entity_id_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="oligomeric_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="parent_id" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="source" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="NATURAL"/>
<xsd:enumeration value="RECOMBINANT"/>
<xsd:enumeration value="MULTIPLE SOURCES"/>
<xsd:enumeration value="SYNTHETIC"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="synonym" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_entity_assembly_molwtType

Super-types: None
Sub-types: None
Name em_entity_assembly_molwtType
Abstract no
Documentation Data items in this category record details about the molecular weight of an assembly component of the sample. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_entity_assembly_molwtCategory> <VRPTx:em_entity_assembly_molwt entity_assembly_id="1" id="1"> <VRPTx:units>MEGADALTONS</VRPTx:units> <VRPTx:value>30.5</VRPTx:value> </VRPTx:em_entity_assembly_molwt> </VRPTx:em_entity_assembly_molwtCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_entity_assembly_molwt.html.
XML Instance Representation
<...>
<VRPTx:em_entity_assembly_molwt
entity_assembly_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:experimental_flag> xsd:string (value comes from list: {'YES'|'NO'}) </VRPTx:experimental_flag> [0..1]
<VRPTx:units> xsd:string (value comes from list: {'MEGADALTONS'|'KILODALTONS/NANOMETER'}) </VRPTx:units> [0..1]
<VRPTx:value> xsd:decimal (value >= 0.0) </VRPTx:value> [0..1]
End All
</VRPTx:em_entity_assembly_molwt>
</...>
Schema Component Representation
<xsd:complexType name="em_entity_assembly_molwtType">
<xsd:sequence>
<xsd:element name="em_entity_assembly_molwt" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="experimental_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="YES"/>
<xsd:enumeration value="NO"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="MEGADALTONS"/>
<xsd:enumeration value="KILODALTONS/NANOMETER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entity_assembly_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_entity_assembly_naturalsourceType

Super-types: None
Sub-types: None
Name em_entity_assembly_naturalsourceType
Abstract no
Documentation Data items in this category record taxonomic details about the natural source for EM assemblies and assembly components. Example 1 - <VRPTx:em_entity_assembly_naturalsourceCategory> <VRPTx:em_entity_assembly_naturalsource entity_assembly_id="8333" id="1"> <VRPTx:cellular_location xsi:nil="true" /> <VRPTx:ncbi_tax_id>Escherichia coli</VRPTx:ncbi_tax_id> <VRPTx:organ xsi:nil="true" /> <VRPTx:organelle>cytoplasm</VRPTx:organelle> <VRPTx:organism>K12</VRPTx:organism> <VRPTx:strain xsi:nil="true" /> <VRPTx:tissue xsi:nil="true" /> </VRPTx:em_entity_assembly_naturalsource> </VRPTx:em_entity_assembly_naturalsourceCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_entity_assembly_naturalsource.html.
XML Instance Representation
<...>
<VRPTx:em_entity_assembly_naturalsource
entity_assembly_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:cell> xsd:string </VRPTx:cell> [0..1]
<VRPTx:cellular_location> xsd:string </VRPTx:cellular_location> [0..1]
<VRPTx:ncbi_tax_id> xsd:string </VRPTx:ncbi_tax_id> [1]
<VRPTx:organ> xsd:string </VRPTx:organ> [0..1]
<VRPTx:organelle> xsd:string </VRPTx:organelle> [0..1]
<VRPTx:organism> xsd:string </VRPTx:organism> [1]
<VRPTx:strain> xsd:string </VRPTx:strain> [0..1]
<VRPTx:tissue> xsd:string </VRPTx:tissue> [0..1]
End All
</VRPTx:em_entity_assembly_naturalsource>
</...>
Schema Component Representation
<xsd:complexType name="em_entity_assembly_naturalsourceType">
<xsd:sequence>
<xsd:element name="em_entity_assembly_naturalsource" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="cell" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="cellular_location" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ncbi_tax_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="organ" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="organelle" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="organism" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="strain" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="tissue" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_assembly_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_entity_assembly_recombinantType

Super-types: None
Sub-types: None
Name em_entity_assembly_recombinantType
Abstract no
Documentation Data items in this category record details about recombinant expression of the assembly or assembly component. Example 1 - <VRPTx:em_entity_assembly_recombinantCategory> <VRPTx:em_entity_assembly_recombinant entity_assembly_id="1" id="1"> <VRPTx:organism>Escherichia coli</VRPTx:organism> <VRPTx:plasmid>pET17c</VRPTx:plasmid> </VRPTx:em_entity_assembly_recombinant> </VRPTx:em_entity_assembly_recombinantCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_entity_assembly_recombinant.html.
XML Instance Representation
<...>
<VRPTx:em_entity_assembly_recombinant
entity_assembly_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:cell> xsd:string </VRPTx:cell> [0..1]
<VRPTx:ncbi_tax_id> xsd:string </VRPTx:ncbi_tax_id> [1]
<VRPTx:organism> xsd:string </VRPTx:organism> [1]
<VRPTx:plasmid> xsd:string </VRPTx:plasmid> [0..1]
<VRPTx:strain> xsd:string </VRPTx:strain> [0..1]
End All
</VRPTx:em_entity_assembly_recombinant>
</...>
Schema Component Representation
<xsd:complexType name="em_entity_assembly_recombinantType">
<xsd:sequence>
<xsd:element name="em_entity_assembly_recombinant" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="cell" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ncbi_tax_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="organism" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="plasmid" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="strain" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_assembly_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_entity_assembly_syntheticType

Super-types: None
Sub-types: None
Name em_entity_assembly_syntheticType
Abstract no
Documentation Data items in this category record taxonomic details about the synthetic source for EM assemblies and assembly components. Example 1 <VRPTx:em_entity_assembly_syntheticCategory> <VRPTx:em_entity_assembly_synthetic entity_assembly_id="1" id="1"> <VRPTx:cellular_location xsi:nil="true" /> <VRPTx:ncbi_tax_id>8333</VRPTx:ncbi_tax_id> <VRPTx:organ xsi:nil="true" /> <VRPTx:organelle xsi:nil="true" /> <VRPTx:organism>Escherichia coli</VRPTx:organism> <VRPTx:strain>K12</VRPTx:strain> <VRPTx:tissue xsi:nil="true" /> </VRPTx:em_entity_assembly_synthetic> </VRPTx:em_entity_assembly_syntheticCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_entity_assembly_synthetic.html.
XML Instance Representation
<...>
<VRPTx:em_entity_assembly_synthetic
entity_assembly_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:cell> xsd:string </VRPTx:cell> [0..1]
<VRPTx:cellular_location> xsd:string </VRPTx:cellular_location> [0..1]
<VRPTx:ncbi_tax_id> xsd:string </VRPTx:ncbi_tax_id> [1]
<VRPTx:organ> xsd:string </VRPTx:organ> [0..1]
<VRPTx:organelle> xsd:string </VRPTx:organelle> [0..1]
<VRPTx:organism> xsd:string </VRPTx:organism> [1]
<VRPTx:strain> xsd:string </VRPTx:strain> [0..1]
<VRPTx:tissue> xsd:string </VRPTx:tissue> [0..1]
End All
</VRPTx:em_entity_assembly_synthetic>
</...>
Schema Component Representation
<xsd:complexType name="em_entity_assembly_syntheticType">
<xsd:sequence>
<xsd:element name="em_entity_assembly_synthetic" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="cell" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="cellular_location" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ncbi_tax_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="organ" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="organelle" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="organism" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="strain" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="tissue" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_assembly_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_experimentType

Super-types: None
Sub-types: None
Name em_experimentType
Abstract no
Documentation Data items in the EM_EXPERIMENT category provide high-level classification of the EM experiment. Example 1 - based on PDB entry 1EG0 <VRPTx:em_experimentCategory> <VRPTx:em_experiment entry_id="1EG0"> <VRPTx:aggregation_state>PARTICLE</VRPTx:aggregation_state> <VRPTx:reconstruction_method>SINGLE PARTICLE</VRPTx:reconstruction_method> </VRPTx:em_experiment> </VRPTx:em_experimentCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_experiment.html.
XML Instance Representation
<...>
<VRPTx:em_experiment
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:aggregation_state> xsd:string (value comes from list: {'2D ARRAY'|'3D ARRAY'|'HELICAL ARRAY'|'FILAMENT'|'PARTICLE'|'TISSUE'|'CELL'}) </VRPTx:aggregation_state> [1]
<VRPTx:entity_assembly_id> xsd:string </VRPTx:entity_assembly_id> [1]
<VRPTx:id> xsd:string </VRPTx:id> [1]
<VRPTx:reconstruction_method> xsd:string (value comes from list: {'SINGLE PARTICLE'|'HELICAL'|'CRYSTALLOGRAPHY'|'SUBTOMOGRAM AVERAGING'|'TOMOGRAPHY'}) </VRPTx:reconstruction_method> [1]
End All
</VRPTx:em_experiment>
</...>
Schema Component Representation
<xsd:complexType name="em_experimentType">
<xsd:sequence>
<xsd:element name="em_experiment" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="aggregation_state" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="2D ARRAY"/>
<xsd:enumeration value="3D ARRAY"/>
<xsd:enumeration value="HELICAL ARRAY"/>
<xsd:enumeration value="FILAMENT"/>
<xsd:enumeration value="PARTICLE"/>
<xsd:enumeration value="TISSUE"/>
<xsd:enumeration value="CELL"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="entity_assembly_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="reconstruction_method" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="SINGLE PARTICLE"/>
<xsd:enumeration value="HELICAL"/>
<xsd:enumeration value="CRYSTALLOGRAPHY"/>
<xsd:enumeration value="SUBTOMOGRAM AVERAGING"/>
<xsd:enumeration value="TOMOGRAPHY"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_helical_entityType

Super-types: None
Sub-types: None
Name em_helical_entityType
Abstract no
Documentation Data items in the EM_HELICAL_ENTITY category record details for a helical or filament type of assembly component.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_helical_entity.html.
XML Instance Representation
<...>
<VRPTx:em_helical_entity
id=" xsd:string [1]"
image_processing_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:angular_rotation_per_subunit> xsd:decimal (-180.0 <= value <= 180.0) </VRPTx:angular_rotation_per_subunit> [0..1]
<VRPTx:axial_rise_per_subunit> xsd:decimal (value >= 0.0) </VRPTx:axial_rise_per_subunit> [0..1]
<VRPTx:axial_symmetry> xsd:string </VRPTx:axial_symmetry> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
End All
</VRPTx:em_helical_entity>
</...>
Schema Component Representation
<xsd:complexType name="em_helical_entityType">
<xsd:sequence>
<xsd:element name="em_helical_entity" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="angular_rotation_per_subunit" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-180.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="axial_rise_per_subunit" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="axial_symmetry" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="image_processing_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_image_processingType

Super-types: None
Sub-types: None
Name em_image_processingType
Abstract no
Documentation Data items in the EM_IMAGE_PROCESSING category record details of the EM image processing procedure. Example 1 - <VRPTx:em_image_processingCategory> <VRPTx:em_image_processing id="1" image_recording_id="1"> <VRPTx:details>The selected images were high-pass filtered and normalized</VRPTx:details> </VRPTx:em_image_processing> </VRPTx:em_image_processingCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_image_processing.html.
XML Instance Representation
<...>
<VRPTx:em_image_processing
id=" xsd:string [1]"
image_recording_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
End All
</VRPTx:em_image_processing>
</...>
Schema Component Representation
<xsd:complexType name="em_image_processingType">
<xsd:sequence>
<xsd:element name="em_image_processing" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="image_recording_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_image_recordingType

Super-types: None
Sub-types: None
Name em_image_recordingType
Abstract no
Documentation Data items in the EM_IMAGE_RECORDING category record details of the image recording (either film/microdensitometer or electronic detector) and parameters for image digitization. Example 1 - images collected on film <VRPTx:em_image_recordingCategory> <VRPTx:em_image_recording id="1" imaging_id="1"> <VRPTx:avg_electron_dose_per_image>0.9</VRPTx:avg_electron_dose_per_image> <VRPTx:film_or_detector_model>GENERIC FILM</VRPTx:film_or_detector_model> <VRPTx:num_diffraction_images>48</VRPTx:num_diffraction_images> </VRPTx:em_image_recording> </VRPTx:em_image_recordingCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_image_recording.html.
XML Instance Representation
<...>
<VRPTx:em_image_recording
id=" xsd:string [1]"
imaging_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:average_exposure_time> xsd:decimal (0.0 <= value <= 240.0) </VRPTx:average_exposure_time> [0..1]
<VRPTx:avg_electron_dose_per_image> xsd:decimal (value >= 0.0) </VRPTx:avg_electron_dose_per_image> [0..1]
<VRPTx:avg_electron_dose_per_subtomogram> xsd:decimal (value >= 0.0) </VRPTx:avg_electron_dose_per_subtomogram> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:detector_mode> xsd:string (value comes from list: {'COUNTING'|'INTEGRATING'|'SUPER-RESOLUTION'|'OTHER'}) </VRPTx:detector_mode> [0..1]
<VRPTx:film_or_detector_model> xsd:string </VRPTx:film_or_detector_model> [0..1]
<VRPTx:num_diffraction_images> xsd:string </VRPTx:num_diffraction_images> [0..1]
<VRPTx:num_grids_imaged> xsd:string </VRPTx:num_grids_imaged> [0..1]
<VRPTx:num_real_images> xsd:string </VRPTx:num_real_images> [0..1]
End All
</VRPTx:em_image_recording>
</...>
Schema Component Representation
<xsd:complexType name="em_image_recordingType">
<xsd:sequence>
<xsd:element name="em_image_recording" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="average_exposure_time" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="240.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="avg_electron_dose_per_image" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="avg_electron_dose_per_subtomogram" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="detector_mode" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="COUNTING"/>
<xsd:enumeration value="INTEGRATING"/>
<xsd:enumeration value="SUPER-RESOLUTION"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="film_or_detector_model" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="num_diffraction_images" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="num_grids_imaged" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="num_real_images" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="imaging_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_image_scansType

Super-types: None
Sub-types: None
Name em_image_scansType
Abstract no
Documentation Data items in the EM_IMAGE_SCANS category record details of the image scanning device (microdensitometer) and parameters for digitization of the image. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_image_scansCategory> <VRPTx:em_image_scans id="2"> <VRPTx:details xsi:nil="true" /> <VRPTx:entry_id>1DYL</VRPTx:entry_id> <VRPTx:number_digital_images>48</VRPTx:number_digital_images> <VRPTx:od_range xsi:nil="true" /> <VRPTx:quant_bit_size xsi:nil="true" /> <VRPTx:sampling_size xsi:nil="true" /> <VRPTx:scanner_model xsi:nil="true" /> </VRPTx:em_image_scans> </VRPTx:em_image_scansCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_image_scans.html.
XML Instance Representation
<...>
<VRPTx:em_image_scans
id=" xsd:string [1]"
image_recording_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:citation_id> xsd:string </VRPTx:citation_id> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:dimension_height> xsd:string </VRPTx:dimension_height> [0..1]
<VRPTx:dimension_width> xsd:string </VRPTx:dimension_width> [0..1]
<VRPTx:entry_id> xsd:string </VRPTx:entry_id> [1]
<VRPTx:frames_per_image> xsd:string </VRPTx:frames_per_image> [0..1]
<VRPTx:number_digital_images> xsd:int </VRPTx:number_digital_images> [0..1]
<VRPTx:od_range> xsd:decimal </VRPTx:od_range> [0..1]
<VRPTx:quant_bit_size> xsd:int </VRPTx:quant_bit_size> [0..1]
<VRPTx:sampling_size> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:sampling_size> [0..1]
<VRPTx:scanner_model> xsd:string (value comes from list: {'ZEISS SCAI'|'EMIL 10'|'OPTRONICS'|'PERKIN ELMER'|'TEMSCAN'|'EIKONIX IEEE 488'|'NIKON COOLSCAN'|'NIKON SUPER COOLSCAN 9000'|'IMAGE SCIENCE PATCHWORK DENSITOMETER'|'PRIMESCAN'|'OTHER'}) </VRPTx:scanner_model> [0..1]
<VRPTx:used_frames_per_image> xsd:string </VRPTx:used_frames_per_image> [0..1]
End All
</VRPTx:em_image_scans>
</...>
Schema Component Representation
<xsd:complexType name="em_image_scansType">
<xsd:sequence>
<xsd:element name="em_image_scans" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="citation_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="dimension_height" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="dimension_width" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entry_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="frames_per_image" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_digital_images" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="od_range" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="quant_bit_size" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sampling_size" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="scanner_model" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="ZEISS SCAI"/>
<xsd:enumeration value="EMIL 10"/>
<xsd:enumeration value="OPTRONICS"/>
<xsd:enumeration value="PERKIN ELMER"/>
<xsd:enumeration value="TEMSCAN"/>
<xsd:enumeration value="EIKONIX IEEE 488"/>
<xsd:enumeration value="NIKON COOLSCAN"/>
<xsd:enumeration value="NIKON SUPER COOLSCAN 9000"/>
<xsd:enumeration value="IMAGE SCIENCE PATCHWORK DENSITOMETER"/>
<xsd:enumeration value="PRIMESCAN"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="used_frames_per_image" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="image_recording_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_imagingType

Super-types: None
Sub-types: None
Name em_imagingType
Abstract no
Documentation Data items in the EM_IMAGING category record details about the parameters used in imaging the sample in the electron microscope. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_imagingCategory> <VRPTx:em_imaging entry_id="1DYL" id="1"> <VRPTx:accelerating_voltage>200</VRPTx:accelerating_voltage> <VRPTx:calibrated_magnification xsi:nil="true" /> <VRPTx:date>1998-15-06</VRPTx:date> <VRPTx:details xsi:nil="true" /> <VRPTx:detector_distance xsi:nil="true" /> <VRPTx:electron_source>FEG</VRPTx:electron_source> <VRPTx:illumination_mode>bright field</VRPTx:illumination_mode> <VRPTx:microscope_model>FEI/PHILIPS CM200 FEG</VRPTx:microscope_model> <VRPTx:mode>low dose</VRPTx:mode> <VRPTx:nominal_cs>2.0</VRPTx:nominal_cs> <VRPTx:nominal_defocus_max>7600</VRPTx:nominal_defocus_max> <VRPTx:nominal_defocus_min>975</VRPTx:nominal_defocus_min> <VRPTx:nominal_magnification>50000</VRPTx:nominal_magnification> <VRPTx:recording_temperature_maximum xsi:nil="true" /> <VRPTx:recording_temperature_minimum xsi:nil="true" /> <VRPTx:specimen_holder_model>gatan 626-0300</VRPTx:specimen_holder_model> <VRPTx:specimen_holder_type>cryotransfer</VRPTx:specimen_holder_type> <VRPTx:temperature>95</VRPTx:temperature> <VRPTx:tilt_angle_max>0</VRPTx:tilt_angle_max> <VRPTx:tilt_angle_min>0</VRPTx:tilt_angle_min> </VRPTx:em_imaging> </VRPTx:em_imagingCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_imaging.html.
XML Instance Representation
<...>
<VRPTx:em_imaging
entry_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:accelerating_voltage> xsd:int (value >= 0) </VRPTx:accelerating_voltage> [0..1]
<VRPTx:alignment_procedure> xsd:string (value comes from list: {'NONE'|'BASIC'|'ZEMLIN TABLEAU'|'COMA FREE'|'OTHER'}) </VRPTx:alignment_procedure> [0..1]
<VRPTx:astigmatism> xsd:string </VRPTx:astigmatism> [0..1]
<VRPTx:c2_aperture_diameter> xsd:decimal (1 <= value <= 150) </VRPTx:c2_aperture_diameter> [0..1]
<VRPTx:calibrated_defocus_max> xsd:decimal (-30000 <= value <= 30000) </VRPTx:calibrated_defocus_max> [0..1]
<VRPTx:calibrated_defocus_min
units="nanometers [0..1]"> [0..1]
xsd:decimal
</VRPTx:calibrated_defocus_min>
<VRPTx:calibrated_magnification> xsd:int (value >= 1) </VRPTx:calibrated_magnification> [0..1]
<VRPTx:citation_id> xsd:string </VRPTx:citation_id> [0..1]
<VRPTx:cryogen> xsd:string (value comes from list: {'NITROGEN'|'HELIUM'}) </VRPTx:cryogen> [0..1]
<VRPTx:date> xsd:date </VRPTx:date> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:detector_distance
units="millimetres [0..1]"> [0..1]
xsd:decimal
</VRPTx:detector_distance>
<VRPTx:electron_beam_tilt_params> xsd:string </VRPTx:electron_beam_tilt_params> [0..1]
<VRPTx:electron_source> xsd:string </VRPTx:electron_source> [0..1]
<VRPTx:illumination_mode> xsd:string (value comes from list: {'FLOOD BEAM'|'SPOT SCAN'|'OTHER'}) </VRPTx:illumination_mode> [1]
<VRPTx:microscope_model> xsd:string (value comes from list: {'FEI MORGAGNI'|'FEI POLARA 300'|'FEI TALOS ARCTICA'|'FEI TECNAI 10'|'FEI TECNAI 12'|'FEI TECNAI 20'|'FEI TECNAI F20'|'FEI TECNAI F30'|'FEI TECNAI ARCTICA'|'FEI TECNAI SPHERA'|'FEI TECNAI SPIRIT'|'FEI TITAN'|'FEI TITAN KRIOS'|'FEI/PHILIPS CM10'|'FEI/PHILIPS CM12'|'FEI/PHILIPS CM120T'|'FEI/PHILIPS CM200FEG'|'FEI/PHILIPS CM200FEG/SOPHIE'|'FEI/PHILIPS CM200FEG/ST'|'FEI/PHILIPS CM200FEG/UT'|'FEI/PHILIPS CM200T'|'FEI/PHILIPS CM300FEG/HE'|'FEI/PHILIPS CM300FEG/ST'|'FEI/PHILIPS CM300FEG/T'|'FEI/PHILIPS EM400'|'FEI/PHILIPS EM420'|'HITACHI EF2000'|'HITACHI EF3000'|'HITACHI H7600'|'HITACHI HF2000'|'HITACHI HF3000'|'HITACHI H3000 UHVEM'|'HITACHI H-9500SD'|'JEOL 100B'|'JEOL 100CX'|'JEOL 1010'|'JEOL 1000EES'|'JEOL 1200'|'JEOL 1200EX'|'JEOL 1200EXII'|'JEOL 1230'|'JEOL 1400'|'JEOL 2000EX'|'JEOL 2000EXII'|'JEOL 2010'|'JEOL 2010F'|'JEOL 2010HT'|'JEOL 2010HC'|'JEOL 2010UHR'|'JEOL 2011'|'JEOL 2100'|'JEOL 2100F'|'JEOL 2200FS'|'JEOL 2200FSC'|'JEOL 3000SFF'|'JEOL 3100FEF'|'JEOL 3100FFC'|'JEOL 3200FS'|'JEOL 3200FSC'|'JEOL KYOTO-3000SFF'|'JEOL 4000'|'JEOL 4000EX'|'JEOL CRYO ARM 200'|'JEOL CRYO ARM 300'|'SIEMENS SULEIKA'|'TFS GLACIOS'|'TFS KRIOS'|'TFS TALOS'|'TFS TALOS F200C'|'TFS TALOS L120C'|'TFS TUNDRA'|'ZEISS LEO912'|'ZEISS LIBRA120PLUS'}) </VRPTx:microscope_model> [1]
<VRPTx:mode> xsd:string (value comes from list: {'BRIGHT FIELD'|'DARK FIELD'|'DIFFRACTION'|'OTHER'}) </VRPTx:mode> [1]
<VRPTx:nominal_cs> xsd:decimal (0 <= value <= 20) </VRPTx:nominal_cs> [0..1]
<VRPTx:nominal_defocus_max
units="nanometers [0..1]"> [0..1]
xsd:decimal
</VRPTx:nominal_defocus_max>
<VRPTx:nominal_defocus_min
units="nanometers [0..1]"> [0..1]
xsd:decimal
</VRPTx:nominal_defocus_min>
<VRPTx:nominal_magnification> xsd:int (1000 <= value <= 500000) </VRPTx:nominal_magnification> [0..1]
<VRPTx:recording_temperature_maximum> xsd:decimal (value >= 0.0) </VRPTx:recording_temperature_maximum> [0..1]
<VRPTx:recording_temperature_minimum> xsd:decimal (value >= 0.0) </VRPTx:recording_temperature_minimum> [0..1]
<VRPTx:residual_tilt> xsd:decimal (value >= 0.0) </VRPTx:residual_tilt> [0..1]
<VRPTx:specimen_holder_model> xsd:string (value comes from list: {'FEI TITAN KRIOS AUTOGRID HOLDER'|'FISCHIONE 2550'|'FISCHIONE INSTRUMENTS DUAL AXIS TOMOGRAPHY HOLDER'|'GATAN 626 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER'|'GATAN 910 MULTI-SPECIMEN SINGLE TILT CRYO TRANSFER HOLDER'|'GATAN 914 HIGH TILT LIQUID NITROGEN CRYO TRANSFER TOMOGRAPHY HOLDER'|'GATAN 915 DOUBLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER'|'GATAN CHDT 3504 DOUBLE TILT HIGH RESOLUTION NITROGEN COOLING HOLDER'|'GATAN CT3500 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER'|'GATAN CT3500TR SINGLE TILT ROTATION LIQUID NITROGEN CRYO TRANSFER HOLDER'|'GATAN ELSA 698 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER'|'GATAN HC 3500 SINGLE TILT HEATING/NITROGEN COOLING HOLDER'|'GATAN HCHDT 3010 DOUBLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER'|'GATAN HCHST 3008 SINGLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER'|'GATAN HELIUM'|'GATAN LIQUID NITROGEN'|'GATAN UHRST 3500 SINGLE TILT ULTRA HIGH RESOLUTION NITROGEN COOLING HOLDER'|'GATAN ULTDT ULTRA LOW TEMPERATURE DOUBLE TILT HELIUM COOLING HOLDER'|'GATAN ULTST ULTRA LOW TEMPERATURE SINGLE TILT HELIUM COOLING HOLDER'|'HOME BUILD'|'JEOL'|'JEOL CRYOSPECPORTER'|'JEOL 3200FSC CRYOHOLDER'|'PHILIPS ROTATION HOLDER'|'SIDE ENTRY, EUCENTRIC'|'OTHER'}) </VRPTx:specimen_holder_model> [0..1]
<VRPTx:specimen_holder_type> xsd:string </VRPTx:specimen_holder_type> [0..1]
<VRPTx:specimen_id> xsd:string </VRPTx:specimen_id> [1]
<VRPTx:temperature
units="kelvins [0..1]"> [0..1]
xsd:decimal
</VRPTx:temperature>
<VRPTx:tilt_angle_max
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:tilt_angle_max>
<VRPTx:tilt_angle_min
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:tilt_angle_min>
End All
</VRPTx:em_imaging>
</...>
Schema Component Representation
<xsd:complexType name="em_imagingType">
<xsd:sequence>
<xsd:element name="em_imaging" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="accelerating_voltage" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="alignment_procedure" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="NONE"/>
<xsd:enumeration value="BASIC"/>
<xsd:enumeration value="ZEMLIN TABLEAU"/>
<xsd:enumeration value="COMA FREE"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="astigmatism" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="c2_aperture_diameter" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="1"/>
<xsd:maxInclusive value="150"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="calibrated_defocus_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-30000"/>
<xsd:maxInclusive value="30000"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="calibrated_defocus_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="nanometers" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="calibrated_magnification" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="citation_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="cryogen" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="NITROGEN"/>
<xsd:enumeration value="HELIUM"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="date" type=" xsd:date " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="detector_distance" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="millimetres" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="electron_beam_tilt_params" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="electron_source" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="illumination_mode" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="FLOOD BEAM"/>
<xsd:enumeration value="SPOT SCAN"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="microscope_model" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="FEI MORGAGNI"/>
<xsd:enumeration value="FEI POLARA 300"/>
<xsd:enumeration value="FEI TALOS ARCTICA"/>
<xsd:enumeration value="FEI TECNAI 10"/>
<xsd:enumeration value="FEI TECNAI 12"/>
<xsd:enumeration value="FEI TECNAI 20"/>
<xsd:enumeration value="FEI TECNAI F20"/>
<xsd:enumeration value="FEI TECNAI F30"/>
<xsd:enumeration value="FEI TECNAI ARCTICA"/>
<xsd:enumeration value="FEI TECNAI SPHERA"/>
<xsd:enumeration value="FEI TECNAI SPIRIT"/>
<xsd:enumeration value="FEI TITAN"/>
<xsd:enumeration value="FEI TITAN KRIOS"/>
<xsd:enumeration value="FEI/PHILIPS CM10"/>
<xsd:enumeration value="FEI/PHILIPS CM12"/>
<xsd:enumeration value="FEI/PHILIPS CM120T"/>
<xsd:enumeration value="FEI/PHILIPS CM200FEG"/>
<xsd:enumeration value="FEI/PHILIPS CM200FEG/SOPHIE"/>
<xsd:enumeration value="FEI/PHILIPS CM200FEG/ST"/>
<xsd:enumeration value="FEI/PHILIPS CM200FEG/UT"/>
<xsd:enumeration value="FEI/PHILIPS CM200T"/>
<xsd:enumeration value="FEI/PHILIPS CM300FEG/HE"/>
<xsd:enumeration value="FEI/PHILIPS CM300FEG/ST"/>
<xsd:enumeration value="FEI/PHILIPS CM300FEG/T"/>
<xsd:enumeration value="FEI/PHILIPS EM400"/>
<xsd:enumeration value="FEI/PHILIPS EM420"/>
<xsd:enumeration value="HITACHI EF2000"/>
<xsd:enumeration value="HITACHI EF3000"/>
<xsd:enumeration value="HITACHI H7600"/>
<xsd:enumeration value="HITACHI HF2000"/>
<xsd:enumeration value="HITACHI HF3000"/>
<xsd:enumeration value="HITACHI H3000 UHVEM"/>
<xsd:enumeration value="HITACHI H-9500SD"/>
<xsd:enumeration value="JEOL 100B"/>
<xsd:enumeration value="JEOL 100CX"/>
<xsd:enumeration value="JEOL 1010"/>
<xsd:enumeration value="JEOL 1000EES"/>
<xsd:enumeration value="JEOL 1200"/>
<xsd:enumeration value="JEOL 1200EX"/>
<xsd:enumeration value="JEOL 1200EXII"/>
<xsd:enumeration value="JEOL 1230"/>
<xsd:enumeration value="JEOL 1400"/>
<xsd:enumeration value="JEOL 2000EX"/>
<xsd:enumeration value="JEOL 2000EXII"/>
<xsd:enumeration value="JEOL 2010"/>
<xsd:enumeration value="JEOL 2010F"/>
<xsd:enumeration value="JEOL 2010HT"/>
<xsd:enumeration value="JEOL 2010HC"/>
<xsd:enumeration value="JEOL 2010UHR"/>
<xsd:enumeration value="JEOL 2011"/>
<xsd:enumeration value="JEOL 2100"/>
<xsd:enumeration value="JEOL 2100F"/>
<xsd:enumeration value="JEOL 2200FS"/>
<xsd:enumeration value="JEOL 2200FSC"/>
<xsd:enumeration value="JEOL 3000SFF"/>
<xsd:enumeration value="JEOL 3100FEF"/>
<xsd:enumeration value="JEOL 3100FFC"/>
<xsd:enumeration value="JEOL 3200FS"/>
<xsd:enumeration value="JEOL 3200FSC"/>
<xsd:enumeration value="JEOL KYOTO-3000SFF"/>
<xsd:enumeration value="JEOL 4000"/>
<xsd:enumeration value="JEOL 4000EX"/>
<xsd:enumeration value="JEOL CRYO ARM 200"/>
<xsd:enumeration value="JEOL CRYO ARM 300"/>
<xsd:enumeration value="SIEMENS SULEIKA"/>
<xsd:enumeration value="TFS GLACIOS"/>
<xsd:enumeration value="TFS KRIOS"/>
<xsd:enumeration value="TFS TALOS"/>
<xsd:enumeration value="TFS TALOS F200C"/>
<xsd:enumeration value="TFS TALOS L120C"/>
<xsd:enumeration value="TFS TUNDRA"/>
<xsd:enumeration value="ZEISS LEO912"/>
<xsd:enumeration value="ZEISS LIBRA120PLUS"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="mode" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="BRIGHT FIELD"/>
<xsd:enumeration value="DARK FIELD"/>
<xsd:enumeration value="DIFFRACTION"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nominal_cs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
<xsd:maxInclusive value="20"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nominal_defocus_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="nanometers" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="nominal_defocus_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="nanometers" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="nominal_magnification" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1000"/>
<xsd:maxInclusive value="500000"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="recording_temperature_maximum" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="recording_temperature_minimum" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="residual_tilt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="specimen_holder_model" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="FEI TITAN KRIOS AUTOGRID HOLDER"/>
<xsd:enumeration value="FISCHIONE 2550"/>
<xsd:enumeration value="FISCHIONE INSTRUMENTS DUAL AXIS TOMOGRAPHY HOLDER"/>
<xsd:enumeration value="GATAN 626 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"/>
<xsd:enumeration value="GATAN 910 MULTI-SPECIMEN SINGLE TILT CRYO TRANSFER HOLDER"/>
<xsd:enumeration value="GATAN 914 HIGH TILT LIQUID NITROGEN CRYO TRANSFER TOMOGRAPHY HOLDER"/>
<xsd:enumeration value="GATAN 915 DOUBLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"/>
<xsd:enumeration value="GATAN CHDT 3504 DOUBLE TILT HIGH RESOLUTION NITROGEN COOLING HOLDER"/>
<xsd:enumeration value="GATAN CT3500 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"/>
<xsd:enumeration value="GATAN CT3500TR SINGLE TILT ROTATION LIQUID NITROGEN CRYO TRANSFER HOLDER"/>
<xsd:enumeration value="GATAN ELSA 698 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER"/>
<xsd:enumeration value="GATAN HC 3500 SINGLE TILT HEATING/NITROGEN COOLING HOLDER"/>
<xsd:enumeration value="GATAN HCHDT 3010 DOUBLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER"/>
<xsd:enumeration value="GATAN HCHST 3008 SINGLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER"/>
<xsd:enumeration value="GATAN HELIUM"/>
<xsd:enumeration value="GATAN LIQUID NITROGEN"/>
<xsd:enumeration value="GATAN UHRST 3500 SINGLE TILT ULTRA HIGH RESOLUTION NITROGEN COOLING HOLDER"/>
<xsd:enumeration value="GATAN ULTDT ULTRA LOW TEMPERATURE DOUBLE TILT HELIUM COOLING HOLDER"/>
<xsd:enumeration value="GATAN ULTST ULTRA LOW TEMPERATURE SINGLE TILT HELIUM COOLING HOLDER"/>
<xsd:enumeration value="HOME BUILD"/>
<xsd:enumeration value="JEOL"/>
<xsd:enumeration value="JEOL CRYOSPECPORTER"/>
<xsd:enumeration value="JEOL 3200FSC CRYOHOLDER"/>
<xsd:enumeration value="PHILIPS ROTATION HOLDER"/>
<xsd:enumeration value="SIDE ENTRY, EUCENTRIC"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="specimen_holder_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="specimen_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="temperature" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="kelvins" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="tilt_angle_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="tilt_angle_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_imaging_opticsType

Super-types: None
Sub-types: None
Name em_imaging_opticsType
Abstract no
Documentation Description of a few specialist optics apparatus Example 1 - <VRPTx:em_imaging_opticsCategory> <VRPTx:em_imaging_optics id="1" imaging_id="1"> <VRPTx:chr_aberration_corrector>CEOS manufactured Cc corrector</VRPTx:chr_aberration_corrector> <VRPTx:energyfilter_lower>0</VRPTx:energyfilter_lower> <VRPTx:energyfilter_name>FEI</VRPTx:energyfilter_name> <VRPTx:energyfilter_upper>15</VRPTx:energyfilter_upper> </VRPTx:em_imaging_optics> </VRPTx:em_imaging_opticsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_imaging_optics.html.
XML Instance Representation
<...>
<VRPTx:em_imaging_optics
id=" xsd:string [1]"
imaging_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:chr_aberration_corrector> xsd:string </VRPTx:chr_aberration_corrector> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:energyfilter_lower
units="electron_volts [0..1]"> [0..1]
xsd:string
</VRPTx:energyfilter_lower>
<VRPTx:energyfilter_name> xsd:string </VRPTx:energyfilter_name> [0..1]
<VRPTx:energyfilter_slit_width> xsd:decimal (0.0 <= value <= 1000.0) </VRPTx:energyfilter_slit_width> [0..1]
<VRPTx:energyfilter_upper
units="electron_volts [0..1]"> [0..1]
xsd:string
</VRPTx:energyfilter_upper>
<VRPTx:phase_plate> xsd:string </VRPTx:phase_plate> [0..1]
<VRPTx:sph_aberration_corrector> xsd:string </VRPTx:sph_aberration_corrector> [0..1]
End All
</VRPTx:em_imaging_optics>
</...>
Schema Component Representation
<xsd:complexType name="em_imaging_opticsType">
<xsd:sequence>
<xsd:element name="em_imaging_optics" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="chr_aberration_corrector" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="energyfilter_lower" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:string ">
<xsd:attribute name="units" type=" xsd:string " fixed="electron_volts" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="energyfilter_name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="energyfilter_slit_width" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1000.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="energyfilter_upper" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:string ">
<xsd:attribute name="units" type=" xsd:string " fixed="electron_volts" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="phase_plate" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sph_aberration_corrector" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="imaging_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_particle_selectionType

Super-types: None
Sub-types: None
Name em_particle_selectionType
Abstract no
Documentation Data items in this category record details of images from scanned micrographs and the number of particles selected from a scanned set of micrographs. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_particle_selectionCategory> <VRPTx:em_particle_selection id="1" image_processing_id="1"> <VRPTx:details xsi:nil="true" /> <VRPTx:method>INTERACTIVE</VRPTx:method> <VRPTx:num_particles_selected>5267</VRPTx:num_particles_selected> </VRPTx:em_particle_selection> </VRPTx:em_particle_selectionCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_particle_selection.html.
XML Instance Representation
<...>
<VRPTx:em_particle_selection
id=" xsd:string [1]"
image_processing_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:num_particles_selected> xsd:string </VRPTx:num_particles_selected> [0..1]
<VRPTx:reference_model> xsd:string </VRPTx:reference_model> [0..1]
End All
</VRPTx:em_particle_selection>
</...>
Schema Component Representation
<xsd:complexType name="em_particle_selectionType">
<xsd:sequence>
<xsd:element name="em_particle_selection" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="num_particles_selected" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reference_model" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="image_processing_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_single_particle_entityType

Super-types: None
Sub-types: None
Name em_single_particle_entityType
Abstract no
Documentation Data items in the EM_SINGLE_PARTICLE_ENTITY category provide the details of the symmetry for a single particle entity type. Example 1 - <VRPTx:em_single_particle_entityCategory> <VRPTx:em_single_particle_entity id="1" image_processing_id="1"> <VRPTx:point_symmetry>I</VRPTx:point_symmetry> </VRPTx:em_single_particle_entity> </VRPTx:em_single_particle_entityCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_single_particle_entity.html.
XML Instance Representation
<...>
<VRPTx:em_single_particle_entity
id=" xsd:int [1]"
image_processing_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:entry_id> xsd:string </VRPTx:entry_id> [1]
<VRPTx:point_symmetry> xsd:string </VRPTx:point_symmetry> [0..1]
End All
</VRPTx:em_single_particle_entity>
</...>
Schema Component Representation
<xsd:complexType name="em_single_particle_entityType">
<xsd:sequence>
<xsd:element name="em_single_particle_entity" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="entry_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="point_symmetry" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
<xsd:attribute name="image_processing_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_softwareType

Super-types: None
Sub-types: None
Name em_softwareType
Abstract no
Documentation Description of the software that was used for data collection, data processing, data analysis, structure calculations and refinement. The description should include the name of the software, the author of the software and the version used. Example 1 - <VRPTx:em_softwareCategory> <VRPTx:em_software id="1"> <VRPTx:category>IMAGE ACQUISITION</VRPTx:category> <VRPTx:details xsi:nil="true" /> <VRPTx:name>Leginon</VRPTx:name> <VRPTx:version>1.3</VRPTx:version> </VRPTx:em_software> <VRPTx:em_software id="2"> <VRPTx:category>PARTICLE SELECTION</VRPTx:category> <VRPTx:details xsi:nil="true" /> <VRPTx:name>X3D</VRPTx:name> <VRPTx:version xsi:nil="true" /> </VRPTx:em_software> <VRPTx:em_software id="3"> <VRPTx:category>BACKGROUND MASKING</VRPTx:category> <VRPTx:details xsi:nil="true" /> <VRPTx:name>bsoft</VRPTx:name> <VRPTx:version>1.1</VRPTx:version> </VRPTx:em_software> <VRPTx:em_software id="4"> <VRPTx:category>RECONSTRUCTION</VRPTx:category> <VRPTx:details>em3dr2 -low 20</VRPTx:details> <VRPTx:name>EM2DR2</VRPTx:name> <VRPTx:version>3.2</VRPTx:version> </VRPTx:em_software> <VRPTx:em_software id="5"> <VRPTx:category>EULER ASSIGNMENT</VRPTx:category> <VRPTx:details xsi:nil="true" /> <VRPTx:name>erandom</VRPTx:name> <VRPTx:version xsi:nil="true" /> </VRPTx:em_software> <VRPTx:em_software id="6"> <VRPTx:category>CTF CORRECTION</VRPTx:category> <VRPTx:details xsi:nil="true" /> <VRPTx:name>bctf</VRPTx:name> <VRPTx:version xsi:nil="true" /> </VRPTx:em_software> <VRPTx:em_software id="7"> <VRPTx:category>MODEL FITTING</VRPTx:category> <VRPTx:details xsi:nil="true" /> <VRPTx:name>chimera</VRPTx:name> <VRPTx:version>1.6</VRPTx:version> </VRPTx:em_software> </VRPTx:em_softwareCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_software.html.
XML Instance Representation
<...>
<VRPTx:em_software
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:category> xsd:string (value comes from list: {'IMAGE ACQUISITION'|'PARTICLE SELECTION'|'VOLUME SELECTION'|'CLASSIFICATION'|'MASKING'|'RECONSTRUCTION'|'INITIAL EULER ASSIGNMENT'|'FINAL EULER ASSIGNMENT'|'CTF CORRECTION'|'LAYERLINE INDEXING'|'DIFFRACTION INDEXING'|'MODEL FITTING'|'MODEL REFINEMENT'|'SERIES ALIGNMENT'|'MOLECULAR REPLACEMENT'|'LATTICE DISTORTION CORRECTION'|'SYMMETRY DETERMINATION'|'CRYSTALLOGRAPHY MERGING'|'EWALD SPHERE CORRECTION'|'OTHER'}) </VRPTx:category> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:fitting_id> xsd:string </VRPTx:fitting_id> [0..1]
<VRPTx:image_processing_id> xsd:string </VRPTx:image_processing_id> [0..1]
<VRPTx:imaging_id> xsd:string </VRPTx:imaging_id> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
<VRPTx:version> xsd:string </VRPTx:version> [0..1]
End All
</VRPTx:em_software>
</...>
Schema Component Representation
<xsd:complexType name="em_softwareType">
<xsd:sequence>
<xsd:element name="em_software" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="category" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="IMAGE ACQUISITION"/>
<xsd:enumeration value="PARTICLE SELECTION"/>
<xsd:enumeration value="VOLUME SELECTION"/>
<xsd:enumeration value="CLASSIFICATION"/>
<xsd:enumeration value="MASKING"/>
<xsd:enumeration value="RECONSTRUCTION"/>
<xsd:enumeration value="INITIAL EULER ASSIGNMENT"/>
<xsd:enumeration value="FINAL EULER ASSIGNMENT"/>
<xsd:enumeration value="CTF CORRECTION"/>
<xsd:enumeration value="LAYERLINE INDEXING"/>
<xsd:enumeration value="DIFFRACTION INDEXING"/>
<xsd:enumeration value="MODEL FITTING"/>
<xsd:enumeration value="MODEL REFINEMENT"/>
<xsd:enumeration value="SERIES ALIGNMENT"/>
<xsd:enumeration value="MOLECULAR REPLACEMENT"/>
<xsd:enumeration value="LATTICE DISTORTION CORRECTION"/>
<xsd:enumeration value="SYMMETRY DETERMINATION"/>
<xsd:enumeration value="CRYSTALLOGRAPHY MERGING"/>
<xsd:enumeration value="EWALD SPHERE CORRECTION"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fitting_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="image_processing_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="imaging_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="version" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_specimenType

Super-types: None
Sub-types: None
Name em_specimenType
Abstract no
Documentation Data items in the EMD_SPECIMEN category record details about specimens prepared for imaging by electron microscopy. Example 1 - based on PDB 2FL8 <VRPTx:em_specimenCategory> <VRPTx:em_specimen experiment_id="1" id="1"> <VRPTx:embedding_applied>NO</VRPTx:embedding_applied> <VRPTx:shadowing_applied>NO</VRPTx:shadowing_applied> <VRPTx:staining_applied>NO</VRPTx:staining_applied> <VRPTx:vitrification_applied>YES</VRPTx:vitrification_applied> </VRPTx:em_specimen> </VRPTx:em_specimenCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_specimen.html.
XML Instance Representation
<...>
<VRPTx:em_specimen
experiment_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:concentration> xsd:decimal (value >= 0.0) </VRPTx:concentration> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:embedding_applied> xsd:string (value comes from list: {'YES'|'NO'}) </VRPTx:embedding_applied> [1]
<VRPTx:shadowing_applied> xsd:string (value comes from list: {'YES'|'NO'}) </VRPTx:shadowing_applied> [1]
<VRPTx:staining_applied> xsd:string (value comes from list: {'YES'|'NO'}) </VRPTx:staining_applied> [1]
<VRPTx:vitrification_applied> xsd:string (value comes from list: {'YES'|'NO'}) </VRPTx:vitrification_applied> [1]
End All
</VRPTx:em_specimen>
</...>
Schema Component Representation
<xsd:complexType name="em_specimenType">
<xsd:sequence>
<xsd:element name="em_specimen" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="concentration" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="embedding_applied" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="YES"/>
<xsd:enumeration value="NO"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="shadowing_applied" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="YES"/>
<xsd:enumeration value="NO"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="staining_applied" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="YES"/>
<xsd:enumeration value="NO"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="vitrification_applied" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="YES"/>
<xsd:enumeration value="NO"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="experiment_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_stainingType

Super-types: None
Sub-types: None
Name em_stainingType
Abstract no
Documentation Staining category Example 1 - <VRPTx:em_stainingCategory> <VRPTx:em_staining id="1"> <VRPTx:material>Uranyl Acetate</VRPTx:material> <VRPTx:specimen_id>1</VRPTx:specimen_id> <VRPTx:type>NEGATIVE</VRPTx:type> </VRPTx:em_staining> </VRPTx:em_stainingCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_staining.html.
XML Instance Representation
<...>
<VRPTx:em_staining
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:material> xsd:string </VRPTx:material> [1]
<VRPTx:specimen_id> xsd:string </VRPTx:specimen_id> [1]
<VRPTx:type> xsd:string (value comes from list: {'NEGATIVE'|'POSITIVE'|'NONE'}) </VRPTx:type> [1]
End All
</VRPTx:em_staining>
</...>
Schema Component Representation
<xsd:complexType name="em_stainingType">
<xsd:sequence>
<xsd:element name="em_staining" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="material" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="specimen_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="NEGATIVE"/>
<xsd:enumeration value="POSITIVE"/>
<xsd:enumeration value="NONE"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_virus_entityType

Super-types: None
Sub-types: None
Name em_virus_entityType
Abstract no
Documentation Data items in the EM_VIRUS_ENTITY category record details of the icosahedral virus. Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_virus_entityCategory> <VRPTx:em_virus_entity entity_assembly_id="1" id="1"> <VRPTx:empty>NO</VRPTx:empty> <VRPTx:enveloped>YES</VRPTx:enveloped> <VRPTx:virus_host_category>VERTERBRATES</VRPTx:virus_host_category> <VRPTx:virus_isolate>STRAIN</VRPTx:virus_isolate> <VRPTx:virus_type>VIRUS</VRPTx:virus_type> </VRPTx:em_virus_entity> </VRPTx:em_virus_entityCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_virus_entity.html.
XML Instance Representation
<...>
<VRPTx:em_virus_entity
entity_assembly_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:empty> xsd:string (value comes from list: {'YES'|'NO'}) </VRPTx:empty> [0..1]
<VRPTx:enveloped> xsd:string (value comes from list: {'YES'|'NO'}) </VRPTx:enveloped> [0..1]
<VRPTx:virus_host_category> xsd:string </VRPTx:virus_host_category> [0..1]
<VRPTx:virus_isolate> xsd:string (value comes from list: {'STRAIN'|'SEROTYPE'|'SEROCOMPLEX'|'SUBSPECIES'|'SPECIES'|'OTHER'}) </VRPTx:virus_isolate> [0..1]
<VRPTx:virus_type> xsd:string (value comes from list: {'VIRION'|'SATELLITE'|'PRION'|'VIROID'|'VIRUS-LIKE PARTICLE'}) </VRPTx:virus_type> [0..1]
End All
</VRPTx:em_virus_entity>
</...>
Schema Component Representation
<xsd:complexType name="em_virus_entityType">
<xsd:sequence>
<xsd:element name="em_virus_entity" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="empty" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="YES"/>
<xsd:enumeration value="NO"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="enveloped" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="YES"/>
<xsd:enumeration value="NO"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="virus_host_category" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="virus_isolate" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="STRAIN"/>
<xsd:enumeration value="SEROTYPE"/>
<xsd:enumeration value="SEROCOMPLEX"/>
<xsd:enumeration value="SUBSPECIES"/>
<xsd:enumeration value="SPECIES"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="virus_type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="VIRION"/>
<xsd:enumeration value="SATELLITE"/>
<xsd:enumeration value="PRION"/>
<xsd:enumeration value="VIROID"/>
<xsd:enumeration value="VIRUS-LIKE PARTICLE"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entity_assembly_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_virus_natural_hostType

Super-types: None
Sub-types: None
Name em_virus_natural_hostType
Abstract no
Documentation Data items in this category record details of a virus entity.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_virus_natural_host.html.
XML Instance Representation
<...>
<VRPTx:em_virus_natural_host
entity_assembly_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:ncbi_tax_id> xsd:string </VRPTx:ncbi_tax_id> [0..1]
<VRPTx:organism> xsd:string </VRPTx:organism> [0..1]
<VRPTx:strain> xsd:string </VRPTx:strain> [0..1]
End All
</VRPTx:em_virus_natural_host>
</...>
Schema Component Representation
<xsd:complexType name="em_virus_natural_hostType">
<xsd:sequence>
<xsd:element name="em_virus_natural_host" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="ncbi_tax_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="organism" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="strain" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_assembly_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_virus_shellType

Super-types: None
Sub-types: None
Name em_virus_shellType
Abstract no
Documentation Data items in the EMD_VIRUS_SHELL category record details of the viral shell number, shell diameter, and icosahedral triangulation number. Example 1 - Bluetongue Virus <VRPTx:em_virus_shellCategory> <VRPTx:em_virus_shell entity_assembly_id="1" id="1"> <VRPTx:diameter>348</VRPTx:diameter> <VRPTx:name>VP7 layer</VRPTx:name> <VRPTx:triangulation>13</VRPTx:triangulation> </VRPTx:em_virus_shell> <VRPTx:em_virus_shell entity_assembly_id="1" id="2"> <VRPTx:diameter>348</VRPTx:diameter> <VRPTx:name>VP3 layer</VRPTx:name> <VRPTx:triangulation>2</VRPTx:triangulation> </VRPTx:em_virus_shell> </VRPTx:em_virus_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_virus_shell.html.
XML Instance Representation
<...>
<VRPTx:em_virus_shell
entity_assembly_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:diameter> xsd:decimal (value >= 0.0) </VRPTx:diameter> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
<VRPTx:triangulation> xsd:string </VRPTx:triangulation> [0..1]
End All
</VRPTx:em_virus_shell>
</...>
Schema Component Representation
<xsd:complexType name="em_virus_shellType">
<xsd:sequence>
<xsd:element name="em_virus_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="diameter" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="triangulation" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_assembly_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_virus_syntheticType

Super-types: None
Sub-types: None
Name em_virus_syntheticType
Abstract no
Documentation Data items in this category record details of a synthetic virus entity.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_virus_synthetic.html.
XML Instance Representation
<...>
<VRPTx:em_virus_synthetic
entity_assembly_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:ncbi_tax_id> xsd:string </VRPTx:ncbi_tax_id> [0..1]
<VRPTx:organism> xsd:string </VRPTx:organism> [0..1]
<VRPTx:strain> xsd:string </VRPTx:strain> [0..1]
End All
</VRPTx:em_virus_synthetic>
</...>
Schema Component Representation
<xsd:complexType name="em_virus_syntheticType">
<xsd:sequence>
<xsd:element name="em_virus_synthetic" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="ncbi_tax_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="organism" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="strain" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_assembly_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_vitrificationType

Super-types: None
Sub-types: None
Name em_vitrificationType
Abstract no
Documentation Data items in the EM_VITRIFICATION category record details about the method and cryogen used in rapid freezing of the sample on the grid prior to its insertion in the electron microscope Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_vitrificationCategory> <VRPTx:em_vitrification id="1"> <VRPTx:cryogen_name>ETHANE</VRPTx:cryogen_name> <VRPTx:details> SAMPLES WERE PREPARED AS THIN LAYERS OF VITREOUS ICE AND MAINTAINED AT NEAR LIQUID NITROGEN TEMPERATURE IN THE ELECTRON MICROSCOPE WITH A GATAN 626-0300 CRYOTRANSFER HOLDER.</VRPTx:details> <VRPTx:entry_id>1DYL</VRPTx:entry_id> <VRPTx:humidity>90</VRPTx:humidity> <VRPTx:instrument xsi:nil="true" /> <VRPTx:method>PLUNGE VITRIFICATION</VRPTx:method> <VRPTx:temp>95</VRPTx:temp> <VRPTx:time_resolved_state xsi:nil="true" /> </VRPTx:em_vitrification> </VRPTx:em_vitrificationCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_vitrification.html.
XML Instance Representation
<...>
<VRPTx:em_vitrification
id=" xsd:string [1]"
specimen_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:chamber_temperature> xsd:decimal (value >= 0.0) </VRPTx:chamber_temperature> [0..1]
<VRPTx:citation_id> xsd:string </VRPTx:citation_id> [0..1]
<VRPTx:cryogen_name> xsd:string (value comes from list: {'HELIUM'|'NITROGEN'|'PROPANE'|'ETHANE'|'ETHANE-PROPANE'|'METHANE'|'FREON 22'|'FREON 12'|'OTHER'}) </VRPTx:cryogen_name> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:entry_id> xsd:string </VRPTx:entry_id> [1]
<VRPTx:humidity> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:humidity> [0..1]
<VRPTx:instrument> xsd:string (value comes from list: {'EMS-002 RAPID IMMERSION FREEZER'|'FEI VITROBOT MARK I'|'FEI VITROBOT MARK II'|'FEI VITROBOT MARK III'|'FEI VITROBOT MARK IV'|'GATAN CRYOPLUNGE 3'|'HOMEMADE PLUNGER'|'LEICA PLUNGER'|'LEICA EM GP'|'LEICA EM CPC'|'LEICA KF80'|'REICHERT-JUNG PLUNGER'|'SPOTITON'|'ZEISS PLUNGE FREEZER CRYOBOX'}) </VRPTx:instrument> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:temp
units="kelvins [0..1]"> [0..1]
xsd:decimal
</VRPTx:temp>
<VRPTx:time_resolved_state> xsd:string </VRPTx:time_resolved_state> [0..1]
End All
</VRPTx:em_vitrification>
</...>
Schema Component Representation
<xsd:complexType name="em_vitrificationType">
<xsd:sequence>
<xsd:element name="em_vitrification" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="chamber_temperature" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="citation_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="cryogen_name" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="HELIUM"/>
<xsd:enumeration value="NITROGEN"/>
<xsd:enumeration value="PROPANE"/>
<xsd:enumeration value="ETHANE"/>
<xsd:enumeration value="ETHANE-PROPANE"/>
<xsd:enumeration value="METHANE"/>
<xsd:enumeration value="FREON 22"/>
<xsd:enumeration value="FREON 12"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entry_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="humidity" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="instrument" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="EMS-002 RAPID IMMERSION FREEZER"/>
<xsd:enumeration value="FEI VITROBOT MARK I"/>
<xsd:enumeration value="FEI VITROBOT MARK II"/>
<xsd:enumeration value="FEI VITROBOT MARK III"/>
<xsd:enumeration value="FEI VITROBOT MARK IV"/>
<xsd:enumeration value="GATAN CRYOPLUNGE 3"/>
<xsd:enumeration value="HOMEMADE PLUNGER"/>
<xsd:enumeration value="LEICA PLUNGER"/>
<xsd:enumeration value="LEICA EM GP"/>
<xsd:enumeration value="LEICA EM CPC"/>
<xsd:enumeration value="LEICA KF80"/>
<xsd:enumeration value="REICHERT-JUNG PLUNGER"/>
<xsd:enumeration value="SPOTITON"/>
<xsd:enumeration value="ZEISS PLUNGE FREEZER CRYOBOX"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="temp" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="kelvins" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="time_resolved_state" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="specimen_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: em_volume_selectionType

Super-types: None
Sub-types: None
Name em_volume_selectionType
Abstract no
Documentation Volume selection in image processing Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL <VRPTx:em_volume_selectionCategory> <VRPTx:em_volume_selection id="1" image_processing_id="1"> <VRPTx:details xsi:nil="true" /> <VRPTx:method>INTERACTIVE</VRPTx:method> <VRPTx:num_volumes_extracted>5267</VRPTx:num_volumes_extracted> </VRPTx:em_volume_selection> </VRPTx:em_volume_selectionCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/em_volume_selection.html.
XML Instance Representation
<...>
<VRPTx:em_volume_selection
id=" xsd:string [1]"
image_processing_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:num_tomograms> xsd:string </VRPTx:num_tomograms> [1]
<VRPTx:num_volumes_extracted> xsd:string </VRPTx:num_volumes_extracted> [1]
<VRPTx:reference_model> xsd:string </VRPTx:reference_model> [0..1]
End All
</VRPTx:em_volume_selection>
</...>
Schema Component Representation
<xsd:complexType name="em_volume_selectionType">
<xsd:sequence>
<xsd:element name="em_volume_selection" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="num_tomograms" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="num_volumes_extracted" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="reference_model" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="image_processing_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: entityType

Super-types: None
Sub-types: None
Name entityType
Abstract no
Documentation Data items in the ENTITY category record details (such as chemical composition, name and source) about the molecular entities that are present in the crystallographic structure. Items in the various ENTITY subcategories provide a full chemical description of these molecular entities. Entities are of three types: polymer, non-polymer and water. Note that the water category includes only water; ordered solvent such as sulfate ion or acetone would be described as individual non-polymer entities. The ENTITY category is specific to macromolecular CIF applications and replaces the function of the CHEMICAL category in the CIF core. It is important to remember that the ENTITY data are not the result of the crystallographic experiment; those results are represented by the ATOM_SITE data items. ENTITY data items describe the chemistry of the molecules under investigation and can most usefully be thought of as the ideal groups to which the structure is restrained or constrained during refinement. It is also important to remember that entities do not correspond directly to the enumeration of the contents of the asymmetric unit. Entities are described only once, even in those structures that contain multiple observations of an entity. The STRUCT_ASYM data items, which reference the entity list, describe and label the contents of the asymmetric unit. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:entityCategory> <VRPTx:entity id="1"> <VRPTx:details> The enzymatically competent form of HIV protease is a dimer. This entity corresponds to one monomer of an active dimer.</VRPTx:details> <VRPTx:formula_weight>10916</VRPTx:formula_weight> <VRPTx:type>polymer</VRPTx:type> </VRPTx:entity> <VRPTx:entity id="2"> <VRPTx:details xsi:nil="true" /> <VRPTx:formula_weight>762</VRPTx:formula_weight> <VRPTx:type>non-polymer</VRPTx:type> </VRPTx:entity> <VRPTx:entity id="3"> <VRPTx:details xsi:nil="true" /> <VRPTx:formula_weight>18</VRPTx:formula_weight> <VRPTx:type>water</VRPTx:type> </VRPTx:entity> </VRPTx:entityCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity.html.
XML Instance Representation
<...>
<VRPTx:entity
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:formula_weight> xsd:decimal (value >= 1.0) </VRPTx:formula_weight> [0..1]
<VRPTx:pdbx_description> xsd:string </VRPTx:pdbx_description> [0..1]
<VRPTx:pdbx_ec> xsd:string </VRPTx:pdbx_ec> [0..1]
<VRPTx:pdbx_formula_weight_exptl> xsd:decimal (value >= 1.0) </VRPTx:pdbx_formula_weight_exptl> [0..1]
<VRPTx:pdbx_formula_weight_exptl_method> xsd:string (value comes from list: {'MASS SPEC'}) </VRPTx:pdbx_formula_weight_exptl_method> [0..1]
<VRPTx:pdbx_fragment> xsd:string </VRPTx:pdbx_fragment> [0..1]
<VRPTx:pdbx_modification> xsd:string </VRPTx:pdbx_modification> [0..1]
<VRPTx:pdbx_mutation> xsd:string </VRPTx:pdbx_mutation> [0..1]
<VRPTx:pdbx_number_of_molecules> xsd:int </VRPTx:pdbx_number_of_molecules> [0..1]
<VRPTx:pdbx_parent_entity_id> xsd:string </VRPTx:pdbx_parent_entity_id> [0..1]
<VRPTx:src_method> xsd:string (value comes from list: {'nat'|'man'|'syn'}) </VRPTx:src_method> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'polymer'|'non-polymer'|'macrolide'|'water'|'branched'}) </VRPTx:type> [0..1]
End All
</VRPTx:entity>
</...>
Schema Component Representation
<xsd:complexType name="entityType">
<xsd:sequence>
<xsd:element name="entity" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="formula_weight" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_description" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ec" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_formula_weight_exptl" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_formula_weight_exptl_method" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="MASS SPEC"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_fragment" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_modification" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_mutation" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_of_molecules" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_parent_entity_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="src_method" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="nat"/>
<xsd:enumeration value="man"/>
<xsd:enumeration value="syn"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="polymer"/>
<xsd:enumeration value="non-polymer"/>
<xsd:enumeration value="macrolide"/>
<xsd:enumeration value="water"/>
<xsd:enumeration value="branched"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: entity_name_comType

Super-types: None
Sub-types: None
Name entity_name_comType
Abstract no
Documentation Data items in the ENTITY_NAME_COM category record the common name or names associated with the entity. In some cases, the entity name may not be the same as the name of the biological structure. For example, haemoglobin alpha chain would be the entity common name, not haemoglobin. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:entity_name_comCategory> <VRPTx:entity_name_com entity_id="1"> <VRPTx:name>HIV-1 protease monomer</VRPTx:name> </VRPTx:entity_name_com> <VRPTx:entity_name_com entity_id="1"> <VRPTx:name>HIV-1 PR monomer</VRPTx:name> </VRPTx:entity_name_com> <VRPTx:entity_name_com entity_id="2"> <VRPTx:name>acetyl-pepstatin</VRPTx:name> </VRPTx:entity_name_com> <VRPTx:entity_name_com entity_id="2"> <VRPTx:name>acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine</VRPTx:name> </VRPTx:entity_name_com> <VRPTx:entity_name_com entity_id="3"> <VRPTx:name>water</VRPTx:name> </VRPTx:entity_name_com> </VRPTx:entity_name_comCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_name_com.html.
XML Instance Representation
<...>
<VRPTx:entity_name_com
entity_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
<VRPTx:pdbx_provenance> xsd:string (value comes from list: {'UNIPROT'|'AUTHOR'}) </VRPTx:pdbx_provenance> [0..1]
End All
</VRPTx:entity_name_com>
</...>
Schema Component Representation
<xsd:complexType name="entity_name_comType">
<xsd:sequence>
<xsd:element name="entity_name_com" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_provenance" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="UNIPROT"/>
<xsd:enumeration value="AUTHOR"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: entity_name_sysType

Super-types: None
Sub-types: None
Name entity_name_sysType
Abstract no
Documentation Data items in the ENTITY_NAME_SYS category record the systematic name or names associated with the entity and the system that was used to construct the systematic name. In some cases, the entity name may not be the same as the name of the biological structure. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:entity_name_sysCategory> <VRPTx:entity_name_sys entity_id="1"> <VRPTx:name>EC 3.4.23.16</VRPTx:name> </VRPTx:entity_name_sys> <VRPTx:entity_name_sys entity_id="2"> <VRPTx:name>acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta</VRPTx:name> </VRPTx:entity_name_sys> <VRPTx:entity_name_sys entity_id="3"> <VRPTx:name>water</VRPTx:name> </VRPTx:entity_name_sys> </VRPTx:entity_name_sysCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_name_sys.html.
XML Instance Representation
<...>
<VRPTx:entity_name_sys
entity_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
<VRPTx:system> xsd:string </VRPTx:system> [0..1]
End All
</VRPTx:entity_name_sys>
</...>
Schema Component Representation
<xsd:complexType name="entity_name_sysType">
<xsd:sequence>
<xsd:element name="entity_name_sys" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="system" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: entity_polyType

Super-types: None
Sub-types: None
Name entity_polyType
Abstract no
Documentation Data items in the ENTITY_POLY category record details about the polymer, such as the type of the polymer, the number of monomers and whether it has nonstandard features. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:entity_polyCategory> <VRPTx:entity_poly entity_id="1"> <VRPTx:nstd_chirality>no</VRPTx:nstd_chirality> <VRPTx:nstd_linkage>no</VRPTx:nstd_linkage> <VRPTx:nstd_monomer>no</VRPTx:nstd_monomer> <VRPTx:type>polypeptide(L)</VRPTx:type> <VRPTx:type_details xsi:nil="true" /> </VRPTx:entity_poly> </VRPTx:entity_polyCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly.html.
XML Instance Representation
<...>
<VRPTx:entity_poly
entity_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:nstd_chirality> xsd:string (value comes from list: {'no'|'n'|'yes'|'y'}) </VRPTx:nstd_chirality> [0..1]
<VRPTx:nstd_linkage> xsd:string (value comes from list: {'no'|'n'|'yes'|'y'}) </VRPTx:nstd_linkage> [0..1]
<VRPTx:nstd_monomer> xsd:string (value comes from list: {'no'|'n'|'yes'|'y'}) </VRPTx:nstd_monomer> [0..1]
<VRPTx:number_of_monomers> xsd:int (value >= 1) </VRPTx:number_of_monomers> [0..1]
<VRPTx:pdbx_seq_one_letter_code> xsd:string </VRPTx:pdbx_seq_one_letter_code> [0..1]
<VRPTx:pdbx_seq_one_letter_code_can> xsd:string </VRPTx:pdbx_seq_one_letter_code_can> [0..1]
<VRPTx:pdbx_seq_one_letter_code_sample> xsd:string </VRPTx:pdbx_seq_one_letter_code_sample> [0..1]
<VRPTx:pdbx_strand_id> xsd:string </VRPTx:pdbx_strand_id> [0..1]
<VRPTx:pdbx_target_identifier> xsd:string </VRPTx:pdbx_target_identifier> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'polypeptide(D)'|'polypeptide(L)'|'polydeoxyribonucleotide'|'polyribonucleotide'|'polydeoxyribonucleotide/polyribonucleotide hybrid'|'cyclic-pseudo-peptide'|'peptide nucleic acid'|'other'}) </VRPTx:type> [0..1]
<VRPTx:type_details> xsd:string </VRPTx:type_details> [0..1]
End All
</VRPTx:entity_poly>
</...>
Schema Component Representation
<xsd:complexType name="entity_polyType">
<xsd:sequence>
<xsd:element name="entity_poly" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="nstd_chirality" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="no"/>
<xsd:enumeration value="n"/>
<xsd:enumeration value="yes"/>
<xsd:enumeration value="y"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nstd_linkage" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="no"/>
<xsd:enumeration value="n"/>
<xsd:enumeration value="yes"/>
<xsd:enumeration value="y"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nstd_monomer" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="no"/>
<xsd:enumeration value="n"/>
<xsd:enumeration value="yes"/>
<xsd:enumeration value="y"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_of_monomers" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_seq_one_letter_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_seq_one_letter_code_can" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_seq_one_letter_code_sample" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_strand_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_target_identifier" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="polypeptide(D)"/>
<xsd:enumeration value="polypeptide(L)"/>
<xsd:enumeration value="polydeoxyribonucleotide"/>
<xsd:enumeration value="polyribonucleotide"/>
<xsd:enumeration value="polydeoxyribonucleotide/polyribonucleotide hybrid"/>
<xsd:enumeration value="cyclic-pseudo-peptide"/>
<xsd:enumeration value="peptide nucleic acid"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="type_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: entity_poly_seqType

Super-types: None
Sub-types: None
Name entity_poly_seqType
Abstract no
Documentation Data items in the ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:entity_poly_seqCategory> <VRPTx:entity_poly_seq entity_id="1" mon_id="PRO" num="1"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="GLN" num="2"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="ILE" num="3"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="THR" num="4"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="LEU" num="5"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="TRP" num="6"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="GLN" num="7"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="ARG" num="8"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="PRO" num="9"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="LEU" num="10"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="VAL" num="11"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="THR" num="12"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="ILE" num="13"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="LYS" num="14"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="ILE" num="15"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="GLY" num="16"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="GLY" num="17"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="GLN" num="18"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="LEU" num="19"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="LYS" num="20"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="GLU" num="21"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="ALA" num="22"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="LEU" num="23"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="LEU" num="24"></VRPTx:entity_poly_seq> <VRPTx:entity_poly_seq entity_id="1" mon_id="ASP" num="25"></VRPTx:entity_poly_seq> </VRPTx:entity_poly_seqCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly_seq.html.
XML Instance Representation
<...>
<VRPTx:entity_poly_seq
entity_id=" xsd:string [1]"
mon_id=" xsd:string [1]"
num=" xsd:int (value >= 1) [1]"> [0..*]
Start All [1]
<VRPTx:hetero> xsd:string (value comes from list: {'no'|'n'|'yes'|'y'}) </VRPTx:hetero> [0..1]
End All
</VRPTx:entity_poly_seq>
</...>
Schema Component Representation
<xsd:complexType name="entity_poly_seqType">
<xsd:sequence>
<xsd:element name="entity_poly_seq" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="hetero" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="no"/>
<xsd:enumeration value="n"/>
<xsd:enumeration value="yes"/>
<xsd:enumeration value="y"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
<xsd:attribute name="mon_id" type=" xsd:string " use="required"/>
<xsd:attribute name="num" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: entryType

Super-types: None
Sub-types: None
Name entryType
Abstract no
Documentation There is only one item in the ENTRY category, attribute id in category entry. This data item gives a name to this entry and is indirectly a key to the categories (such as CELL, GEOM, EXPTL) that describe information pertinent to the entire data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:entryCategory> <VRPTx:entry id="5HVP"></VRPTx:entry> </VRPTx:entryCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <VRPTx:entryCategory> <VRPTx:entry id="TOZ"></VRPTx:entry> </VRPTx:entryCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entry.html.
XML Instance Representation
<...>
<VRPTx:entry
id=" xsd:string [1]"/> [0..*]
</...>
Schema Component Representation
<xsd:complexType name="entryType">
<xsd:sequence>
<xsd:element name="entry" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: entry_linkType

Super-types: None
Sub-types: None
Name entry_linkType
Abstract no
Documentation Data items in the ENTRY_LINK category record the relationships between the current data block identified by attribute id in category entry and other data blocks within the current file which may be referenced in the current data block. Example 1 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. <VRPTx:entry_linkCategory> <VRPTx:entry_link entry_id="KSE_TEXT" id="KSE_COM"> <VRPTx:details>experimental data common to ref./mod. structures</VRPTx:details> </VRPTx:entry_link> <VRPTx:entry_link entry_id="KSE_TEXT" id="KSE_REF"> <VRPTx:details>reference structure</VRPTx:details> </VRPTx:entry_link> <VRPTx:entry_link entry_id="KSE_TEXT" id="KSE_MOD"> <VRPTx:details>modulated structure</VRPTx:details> </VRPTx:entry_link> </VRPTx:entry_linkCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entry_link.html.
XML Instance Representation
<...>
<VRPTx:entry_link
entry_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
End All
</VRPTx:entry_link>
</...>
Schema Component Representation
<xsd:complexType name="entry_linkType">
<xsd:sequence>
<xsd:element name="entry_link" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: exptlType

Super-types: None
Sub-types: None
Name exptlType
Abstract no
Documentation Data items in the EXPTL category record details about the experimental work prior to the intensity measurements and details about the absorption-correction technique employed. Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. <VRPTx:exptlCategory> <VRPTx:exptl entry_id="datablock1" method="single-crystal x-ray diffraction"> <VRPTx:absorpt_coefficient_mu>1.22</VRPTx:absorpt_coefficient_mu> <VRPTx:absorpt_correction_T_max>0.896</VRPTx:absorpt_correction_T_max> <VRPTx:absorpt_correction_T_min>0.802</VRPTx:absorpt_correction_T_min> <VRPTx:absorpt_correction_type>integration</VRPTx:absorpt_correction_type> <VRPTx:absorpt_process_details> Gaussian grid method from SHELX76 Sheldrick, G. M., &quot;SHELX-76: structure determination and refinement program&quot;, Cambridge University, UK, 1976</VRPTx:absorpt_process_details> <VRPTx:crystals_number>1</VRPTx:crystals_number> <VRPTx:details> Enraf-Nonius LT2 liquid nitrogen variable-temperature device used</VRPTx:details> <VRPTx:method_details> graphite monochromatized Cu K(alpha) fixed tube and Enraf-Nonius CAD4 diffractometer used</VRPTx:method_details> </VRPTx:exptl> </VRPTx:exptlCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/exptl.html.
XML Instance Representation
<...>
<VRPTx:exptl
entry_id=" xsd:string [1]"
method=" xsd:string (value comes from list: {'X-RAY DIFFRACTION'|'NEUTRON DIFFRACTION'|'FIBER DIFFRACTION'|'ELECTRON CRYSTALLOGRAPHY'|'ELECTRON MICROSCOPY'|'SOLUTION NMR'|'SOLID-STATE NMR'|'SOLUTION SCATTERING'|'POWDER DIFFRACTION'|'INFRARED SPECTROSCOPY'|'EPR'|'FLUORESCENCE TRANSFER'|'THEORETICAL MODEL'}) [1]"> [0..*]
Start All [1]
<VRPTx:absorpt_coefficient_mu> xsd:decimal (value >= 0.0) </VRPTx:absorpt_coefficient_mu> [0..1]
<VRPTx:absorpt_correction_T_max> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:absorpt_correction_T_max> [0..1]
<VRPTx:absorpt_correction_T_min> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:absorpt_correction_T_min> [0..1]
<VRPTx:absorpt_correction_type> xsd:string (value comes from list: {'analytical'|'cylinder'|'empirical'|'gaussian'|'integration'|'multi-scan'|'none'|'numerical'|'psi-scan'|'refdelf'|'sphere'}) </VRPTx:absorpt_correction_type> [0..1]
<VRPTx:absorpt_process_details> xsd:string </VRPTx:absorpt_process_details> [0..1]
<VRPTx:crystals_number> xsd:int (value >= 1) </VRPTx:crystals_number> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method_details> xsd:string </VRPTx:method_details> [0..1]
End All
</VRPTx:exptl>
</...>
Schema Component Representation
<xsd:complexType name="exptlType">
<xsd:sequence>
<xsd:element name="exptl" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="absorpt_coefficient_mu" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="absorpt_correction_T_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="absorpt_correction_T_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="absorpt_correction_type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="analytical"/>
<xsd:enumeration value="cylinder"/>
<xsd:enumeration value="empirical"/>
<xsd:enumeration value="gaussian"/>
<xsd:enumeration value="integration"/>
<xsd:enumeration value="multi-scan"/>
<xsd:enumeration value="none"/>
<xsd:enumeration value="numerical"/>
<xsd:enumeration value="psi-scan"/>
<xsd:enumeration value="refdelf"/>
<xsd:enumeration value="sphere"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="absorpt_process_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="crystals_number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="method" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="X-RAY DIFFRACTION"/>
<xsd:enumeration value="NEUTRON DIFFRACTION"/>
<xsd:enumeration value="FIBER DIFFRACTION"/>
<xsd:enumeration value="ELECTRON CRYSTALLOGRAPHY"/>
<xsd:enumeration value="ELECTRON MICROSCOPY"/>
<xsd:enumeration value="SOLUTION NMR"/>
<xsd:enumeration value="SOLID-STATE NMR"/>
<xsd:enumeration value="SOLUTION SCATTERING"/>
<xsd:enumeration value="POWDER DIFFRACTION"/>
<xsd:enumeration value="INFRARED SPECTROSCOPY"/>
<xsd:enumeration value="EPR"/>
<xsd:enumeration value="FLUORESCENCE TRANSFER"/>
<xsd:enumeration value="THEORETICAL MODEL"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: ndb_struct_conf_naType

Super-types: None
Sub-types: None
Name ndb_struct_conf_naType
Abstract no
Documentation Data items in the NDB_STRUCT_CONF_NA category describes secondary structure features in this entry.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/ndb_struct_conf_na.html.
XML Instance Representation
<...>
<VRPTx:ndb_struct_conf_na
entry_id=" xsd:string [1]"
feature=" xsd:string (value comes from list: {'double helix'|'a-form double helix'|'b-form double helix'|'z-form double helix'|'other right-handed double helix'|'triple helix'|'quadruple helix'|'parallel strands'|'internal loop'|'bulge loop'|'tetraloop'|'hairpin loop'|'two-way junction'|'three-way junction'|'four-way junction'|'mismatched base pair'}) [1]"> [0..*]
Start All [1]
<VRPTx:feature_count> xsd:int </VRPTx:feature_count> [0..1]
End All
</VRPTx:ndb_struct_conf_na>
</...>
Schema Component Representation
<xsd:complexType name="ndb_struct_conf_naType">
<xsd:sequence>
<xsd:element name="ndb_struct_conf_na" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="feature_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="feature" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="double helix"/>
<xsd:enumeration value="a-form double helix"/>
<xsd:enumeration value="b-form double helix"/>
<xsd:enumeration value="z-form double helix"/>
<xsd:enumeration value="other right-handed double helix"/>
<xsd:enumeration value="triple helix"/>
<xsd:enumeration value="quadruple helix"/>
<xsd:enumeration value="parallel strands"/>
<xsd:enumeration value="internal loop"/>
<xsd:enumeration value="bulge loop"/>
<xsd:enumeration value="tetraloop"/>
<xsd:enumeration value="hairpin loop"/>
<xsd:enumeration value="two-way junction"/>
<xsd:enumeration value="three-way junction"/>
<xsd:enumeration value="four-way junction"/>
<xsd:enumeration value="mismatched base pair"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: ndb_struct_na_base_pairType

Super-types: None
Sub-types: None
Name ndb_struct_na_base_pairType
Abstract no
Documentation Data items in the NDB_STRUCT_NA_BASE_PAIR category record details of base pairing interactions. <VRPTx:ndb_struct_na_base_pairCategory> <VRPTx:ndb_struct_na_base_pair i_label_asym_id="A" i_label_comp_id="G" i_label_seq_id="1" i_symmetry="1_555" j_label_asym_id="A" j_label_comp_id="C" j_label_seq_id="8" j_symmetry="7_555" model_number="1"> <VRPTx:buckle>-5.523</VRPTx:buckle> <VRPTx:opening>-3.291</VRPTx:opening> <VRPTx:propeller>-6.752</VRPTx:propeller> <VRPTx:shear>-0.396</VRPTx:shear> <VRPTx:stagger>-0.018</VRPTx:stagger> <VRPTx:stretch>-0.156</VRPTx:stretch> </VRPTx:ndb_struct_na_base_pair> <VRPTx:ndb_struct_na_base_pair i_label_asym_id="A" i_label_comp_id="G" i_label_seq_id="2" i_symmetry="1_555" j_label_asym_id="A" j_label_comp_id="C" j_label_seq_id="7" j_symmetry="7_555" model_number="1"> <VRPTx:buckle>-4.727</VRPTx:buckle> <VRPTx:opening>2.311</VRPTx:opening> <VRPTx:propeller>-9.765</VRPTx:propeller> <VRPTx:shear>-0.094</VRPTx:shear> <VRPTx:stagger>-0.334</VRPTx:stagger> <VRPTx:stretch>-0.220</VRPTx:stretch> </VRPTx:ndb_struct_na_base_pair> <VRPTx:ndb_struct_na_base_pair i_label_asym_id="A" i_label_comp_id="G" i_label_seq_id="3" i_symmetry="1_555" j_label_asym_id="A" j_label_comp_id="C" j_label_seq_id="6" j_symmetry="7_555" model_number="1"> <VRPTx:buckle>-6.454</VRPTx:buckle> <VRPTx:opening>-1.181</VRPTx:opening> <VRPTx:propeller>-12.575</VRPTx:propeller> <VRPTx:shear>-0.285</VRPTx:shear> <VRPTx:stagger>0.008</VRPTx:stagger> <VRPTx:stretch>-0.239</VRPTx:stretch> </VRPTx:ndb_struct_na_base_pair> </VRPTx:ndb_struct_na_base_pairCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/ndb_struct_na_base_pair.html.
XML Instance Representation
<...>
<VRPTx:ndb_struct_na_base_pair
i_label_asym_id=" xsd:string [1]"
i_label_comp_id=" xsd:string [1]"
i_label_seq_id=" xsd:int [1]"
i_symmetry=" xsd:string [1]"
j_label_asym_id=" xsd:string [1]"
j_label_comp_id=" xsd:string [1]"
j_label_seq_id=" xsd:int [1]"
j_symmetry=" xsd:string [1]"
model_number=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:buckle> xsd:decimal </VRPTx:buckle> [0..1]
<VRPTx:hbond_type_12> xsd:int </VRPTx:hbond_type_12> [0..1]
<VRPTx:hbond_type_28> xsd:int </VRPTx:hbond_type_28> [0..1]
<VRPTx:i_PDB_ins_code> xsd:string </VRPTx:i_PDB_ins_code> [0..1]
<VRPTx:i_auth_asym_id> xsd:string </VRPTx:i_auth_asym_id> [1]
<VRPTx:i_auth_seq_id> xsd:string </VRPTx:i_auth_seq_id> [1]
<VRPTx:j_PDB_ins_code> xsd:string </VRPTx:j_PDB_ins_code> [0..1]
<VRPTx:j_auth_asym_id> xsd:string </VRPTx:j_auth_asym_id> [1]
<VRPTx:j_auth_seq_id> xsd:string </VRPTx:j_auth_seq_id> [1]
<VRPTx:opening> xsd:decimal </VRPTx:opening> [0..1]
<VRPTx:pair_name> xsd:string </VRPTx:pair_name> [1]
<VRPTx:pair_number> xsd:int </VRPTx:pair_number> [1]
<VRPTx:propeller> xsd:decimal </VRPTx:propeller> [0..1]
<VRPTx:shear> xsd:decimal </VRPTx:shear> [0..1]
<VRPTx:stagger> xsd:decimal </VRPTx:stagger> [0..1]
<VRPTx:stretch> xsd:decimal </VRPTx:stretch> [0..1]
End All
</VRPTx:ndb_struct_na_base_pair>
</...>
Schema Component Representation
<xsd:complexType name="ndb_struct_na_base_pairType">
<xsd:sequence>
<xsd:element name="ndb_struct_na_base_pair" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="buckle" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="hbond_type_12" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="hbond_type_28" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="i_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="i_auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="i_auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="j_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="j_auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="j_auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="opening" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pair_name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pair_number" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="propeller" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="shear" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="stagger" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="stretch" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="i_label_asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="i_label_comp_id" type=" xsd:string " use="required"/>
<xsd:attribute name="i_label_seq_id" type=" xsd:int " use="required"/>
<xsd:attribute name="i_symmetry" type=" xsd:string " use="required"/>
<xsd:attribute name="j_label_asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="j_label_comp_id" type=" xsd:string " use="required"/>
<xsd:attribute name="j_label_seq_id" type=" xsd:int " use="required"/>
<xsd:attribute name="j_symmetry" type=" xsd:string " use="required"/>
<xsd:attribute name="model_number" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: ndb_struct_na_base_pair_stepType

Super-types: None
Sub-types: None
Name ndb_struct_na_base_pair_stepType
Abstract no
Documentation Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details of base pair step interactions. <VRPTx:ndb_struct_na_base_pair_stepCategory> <VRPTx:ndb_struct_na_base_pair_step i_label_asym_id_1="A" i_label_asym_id_2="A" i_label_comp_id_1="G" i_label_comp_id_2="G" i_label_seq_id_1="1" i_label_seq_id_2="2" i_symmetry_1="1_555" i_symmetry_2="1_555" j_label_asym_id_1="A" j_label_asym_id_2="A" j_label_comp_id_1="C" j_label_comp_id_2="C" j_label_seq_id_1="8" j_label_seq_id_2="7" j_symmetry_1="7_555" j_symmetry_2="7_555" model_number="1"> <VRPTx:rise>3.339</VRPTx:rise> <VRPTx:roll>9.755</VRPTx:roll> <VRPTx:shift>0.369</VRPTx:shift> <VRPTx:slide>-1.414</VRPTx:slide> <VRPTx:tilt>3.056</VRPTx:tilt> <VRPTx:twist>33.530</VRPTx:twist> </VRPTx:ndb_struct_na_base_pair_step> <VRPTx:ndb_struct_na_base_pair_step i_label_asym_id_1="A" i_label_asym_id_2="A" i_label_comp_id_1="G" i_label_comp_id_2="G" i_label_seq_id_1="2" i_label_seq_id_2="3" i_symmetry_1="1_555" i_symmetry_2="1_555" j_label_asym_id_1="A" j_label_asym_id_2="A" j_label_comp_id_1="C" j_label_comp_id_2="C" j_label_seq_id_1="7" j_label_seq_id_2="6" j_symmetry_1="7_555" j_symmetry_2="7_555" model_number="1"> <VRPTx:rise>3.371</VRPTx:rise> <VRPTx:roll>6.725</VRPTx:roll> <VRPTx:shift>0.176</VRPTx:shift> <VRPTx:slide>-1.672</VRPTx:slide> <VRPTx:tilt>-1.176</VRPTx:tilt> <VRPTx:twist>30.004</VRPTx:twist> </VRPTx:ndb_struct_na_base_pair_step> </VRPTx:ndb_struct_na_base_pair_stepCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/ndb_struct_na_base_pair_step.html.
XML Instance Representation
<...>
<VRPTx:ndb_struct_na_base_pair_step
i_label_asym_id_1=" xsd:string [1]"
i_label_asym_id_2=" xsd:string [1]"
i_label_comp_id_1=" xsd:string [1]"
i_label_comp_id_2=" xsd:string [1]"
i_label_seq_id_1=" xsd:int [1]"
i_label_seq_id_2=" xsd:int [1]"
i_symmetry_1=" xsd:string [1]"
i_symmetry_2=" xsd:string [1]"
j_label_asym_id_1=" xsd:string [1]"
j_label_asym_id_2=" xsd:string [1]"
j_label_comp_id_1=" xsd:string [1]"
j_label_comp_id_2=" xsd:string [1]"
j_label_seq_id_1=" xsd:int [1]"
j_label_seq_id_2=" xsd:int [1]"
j_symmetry_1=" xsd:string [1]"
j_symmetry_2=" xsd:string [1]"
model_number=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:helical_rise> xsd:decimal </VRPTx:helical_rise> [0..1]
<VRPTx:helical_twist> xsd:decimal </VRPTx:helical_twist> [0..1]
<VRPTx:i_PDB_ins_code_1> xsd:string </VRPTx:i_PDB_ins_code_1> [0..1]
<VRPTx:i_PDB_ins_code_2> xsd:string </VRPTx:i_PDB_ins_code_2> [0..1]
<VRPTx:i_auth_asym_id_1> xsd:string </VRPTx:i_auth_asym_id_1> [1]
<VRPTx:i_auth_asym_id_2> xsd:string </VRPTx:i_auth_asym_id_2> [1]
<VRPTx:i_auth_seq_id_1> xsd:string </VRPTx:i_auth_seq_id_1> [1]
<VRPTx:i_auth_seq_id_2> xsd:string </VRPTx:i_auth_seq_id_2> [1]
<VRPTx:inclination> xsd:decimal </VRPTx:inclination> [0..1]
<VRPTx:j_PDB_ins_code_1> xsd:string </VRPTx:j_PDB_ins_code_1> [0..1]
<VRPTx:j_PDB_ins_code_2> xsd:string </VRPTx:j_PDB_ins_code_2> [0..1]
<VRPTx:j_auth_asym_id_1> xsd:string </VRPTx:j_auth_asym_id_1> [1]
<VRPTx:j_auth_asym_id_2> xsd:string </VRPTx:j_auth_asym_id_2> [1]
<VRPTx:j_auth_seq_id_1> xsd:string </VRPTx:j_auth_seq_id_1> [1]
<VRPTx:j_auth_seq_id_2> xsd:string </VRPTx:j_auth_seq_id_2> [1]
<VRPTx:rise> xsd:decimal </VRPTx:rise> [0..1]
<VRPTx:roll> xsd:decimal </VRPTx:roll> [0..1]
<VRPTx:shift> xsd:decimal </VRPTx:shift> [0..1]
<VRPTx:slide> xsd:decimal </VRPTx:slide> [0..1]
<VRPTx:step_name> xsd:string </VRPTx:step_name> [1]
<VRPTx:step_number> xsd:int </VRPTx:step_number> [1]
<VRPTx:tilt> xsd:decimal </VRPTx:tilt> [0..1]
<VRPTx:tip> xsd:decimal </VRPTx:tip> [0..1]
<VRPTx:twist> xsd:decimal </VRPTx:twist> [0..1]
<VRPTx:x_displacement> xsd:decimal </VRPTx:x_displacement> [0..1]
<VRPTx:y_displacement> xsd:decimal </VRPTx:y_displacement> [0..1]
End All
</VRPTx:ndb_struct_na_base_pair_step>
</...>
Schema Component Representation
<xsd:complexType name="ndb_struct_na_base_pair_stepType">
<xsd:sequence>
<xsd:element name="ndb_struct_na_base_pair_step" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="helical_rise" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="helical_twist" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="i_PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="i_PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="i_auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="i_auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="i_auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="i_auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="inclination" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="j_PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="j_PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="j_auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="j_auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="j_auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="j_auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="rise" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="roll" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="shift" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="slide" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="step_name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="step_number" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="tilt" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="tip" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="twist" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="x_displacement" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="y_displacement" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="i_label_asym_id_1" type=" xsd:string " use="required"/>
<xsd:attribute name="i_label_asym_id_2" type=" xsd:string " use="required"/>
<xsd:attribute name="i_label_comp_id_1" type=" xsd:string " use="required"/>
<xsd:attribute name="i_label_comp_id_2" type=" xsd:string " use="required"/>
<xsd:attribute name="i_label_seq_id_1" type=" xsd:int " use="required"/>
<xsd:attribute name="i_label_seq_id_2" type=" xsd:int " use="required"/>
<xsd:attribute name="i_symmetry_1" type=" xsd:string " use="required"/>
<xsd:attribute name="i_symmetry_2" type=" xsd:string " use="required"/>
<xsd:attribute name="j_label_asym_id_1" type=" xsd:string " use="required"/>
<xsd:attribute name="j_label_asym_id_2" type=" xsd:string " use="required"/>
<xsd:attribute name="j_label_comp_id_1" type=" xsd:string " use="required"/>
<xsd:attribute name="j_label_comp_id_2" type=" xsd:string " use="required"/>
<xsd:attribute name="j_label_seq_id_1" type=" xsd:int " use="required"/>
<xsd:attribute name="j_label_seq_id_2" type=" xsd:int " use="required"/>
<xsd:attribute name="j_symmetry_1" type=" xsd:string " use="required"/>
<xsd:attribute name="j_symmetry_2" type=" xsd:string " use="required"/>
<xsd:attribute name="model_number" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_audit_authorType

Super-types: None
Sub-types: None
Name pdbx_audit_authorType
Abstract no
Documentation Data items in the PDBX_AUDIT_AUTHOR category record details about the author(s) of the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP <VRPTx:pdbx_audit_authorCategory> <VRPTx:pdbx_audit_author ordinal="1"> <VRPTx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</VRPTx:address> <VRPTx:name>Fitzgerald, Paula M.D.</VRPTx:name> </VRPTx:pdbx_audit_author> <VRPTx:pdbx_audit_author ordinal="2"> <VRPTx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</VRPTx:address> <VRPTx:name>McKeever, Brian M.</VRPTx:name> </VRPTx:pdbx_audit_author> <VRPTx:pdbx_audit_author ordinal="3"> <VRPTx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</VRPTx:address> <VRPTx:name>Van Middlesworth, J.F.</VRPTx:name> </VRPTx:pdbx_audit_author> <VRPTx:pdbx_audit_author ordinal="4"> <VRPTx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</VRPTx:address> <VRPTx:name>Springer, James P.</VRPTx:name> </VRPTx:pdbx_audit_author> </VRPTx:pdbx_audit_authorCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_author.html.
XML Instance Representation
<...>
<VRPTx:pdbx_audit_author
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:address> xsd:string </VRPTx:address> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [1]
End All
</VRPTx:pdbx_audit_author>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_audit_authorType">
<xsd:sequence>
<xsd:element name="pdbx_audit_author" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="address" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_audit_revision_categoryType

Super-types: None
Sub-types: None
Name pdbx_audit_revision_categoryType
Abstract no
Documentation Data items in the PDBX_AUDIT_REVISION_CATEGORY category report the data categories associated with a PDBX_AUDIT_REVISION_HISTORY record. Example 1 <VRPTx:pdbx_audit_revision_categoryCategory> <VRPTx:pdbx_audit_revision_category data_content_type="Structure model" ordinal="1" revision_ordinal="1"> <VRPTx:category>audit_author</VRPTx:category> </VRPTx:pdbx_audit_revision_category> <VRPTx:pdbx_audit_revision_category data_content_type="Structure model" ordinal="2" revision_ordinal="1"> <VRPTx:category>citation</VRPTx:category> </VRPTx:pdbx_audit_revision_category> <VRPTx:pdbx_audit_revision_category data_content_type="Structure model" ordinal="3" revision_ordinal="1"> <VRPTx:category>citation_author</VRPTx:category> </VRPTx:pdbx_audit_revision_category> <VRPTx:pdbx_audit_revision_category data_content_type="Structure model" ordinal="4" revision_ordinal="2"> <VRPTx:category>citation</VRPTx:category> </VRPTx:pdbx_audit_revision_category> </VRPTx:pdbx_audit_revision_categoryCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_category.html.
XML Instance Representation
<...>
<VRPTx:pdbx_audit_revision_category
data_content_type=" xsd:string (value comes from list: {'Structure model'|'NMR restraints'|'NMR shifts'|'Structure factors'|'Chemical component'}) [1]"
ordinal=" xsd:int [1]"
revision_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:category> xsd:string </VRPTx:category> [1]
End All
</VRPTx:pdbx_audit_revision_category>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_audit_revision_categoryType">
<xsd:sequence>
<xsd:element name="pdbx_audit_revision_category" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="category" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="data_content_type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Structure model"/>
<xsd:enumeration value="NMR restraints"/>
<xsd:enumeration value="NMR shifts"/>
<xsd:enumeration value="Structure factors"/>
<xsd:enumeration value="Chemical component"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="revision_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_audit_revision_detailsType

Super-types: None
Sub-types: None
Name pdbx_audit_revision_detailsType
Abstract no
Documentation Data items in the PDBX_audit_revision_details category record descriptions of changes associated with PDBX_AUDIT_REVISION_HISTORY records. Example 1 - <VRPTx:pdbx_audit_revision_detailsCategory> <VRPTx:pdbx_audit_revision_details data_content_type="Structure model" ordinal="1" revision_ordinal="1"> <VRPTx:provider>repository</VRPTx:provider> <VRPTx:type>Initial release</VRPTx:type> </VRPTx:pdbx_audit_revision_details> <VRPTx:pdbx_audit_revision_details data_content_type="Structure model" ordinal="2" revision_ordinal="7"> <VRPTx:description>Remodeling of inhibitor</VRPTx:description> <VRPTx:provider>author</VRPTx:provider> <VRPTx:type>Coordinate replacement</VRPTx:type> </VRPTx:pdbx_audit_revision_details> </VRPTx:pdbx_audit_revision_detailsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_details.html.
XML Instance Representation
<...>
<VRPTx:pdbx_audit_revision_details
data_content_type=" xsd:string (value comes from list: {'Structure model'|'NMR restraints'|'NMR shifts'|'Structure factors'}) [1]"
ordinal=" xsd:int [1]"
revision_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:description> xsd:string </VRPTx:description> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:provider> xsd:string (value comes from list: {'repository'|'author'}) </VRPTx:provider> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'Initial release'|'Coordinate replacement'|'Obsolete'|'Remediation'}) </VRPTx:type> [0..1]
End All
</VRPTx:pdbx_audit_revision_details>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_audit_revision_detailsType">
<xsd:sequence>
<xsd:element name="pdbx_audit_revision_details" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="description" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="provider" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="repository"/>
<xsd:enumeration value="author"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Initial release"/>
<xsd:enumeration value="Coordinate replacement"/>
<xsd:enumeration value="Obsolete"/>
<xsd:enumeration value="Remediation"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="data_content_type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Structure model"/>
<xsd:enumeration value="NMR restraints"/>
<xsd:enumeration value="NMR shifts"/>
<xsd:enumeration value="Structure factors"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="revision_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_audit_revision_groupType

Super-types: None
Sub-types: None
Name pdbx_audit_revision_groupType
Abstract no
Documentation Data items in the PDBX_AUDIT_revision_group category report the content groups associated with a PDBX_AUDIT_REVISION_HISTORY record. Example 1 - <VRPTx:pdbx_audit_revision_groupCategory> <VRPTx:pdbx_audit_revision_group data_content_type="Structure model" ordinal="1" revision_ordinal="2"> <VRPTx:group>citation</VRPTx:group> </VRPTx:pdbx_audit_revision_group> <VRPTx:pdbx_audit_revision_group data_content_type="Structure model" ordinal="2" revision_ordinal="3"> <VRPTx:group>sample</VRPTx:group> </VRPTx:pdbx_audit_revision_group> </VRPTx:pdbx_audit_revision_groupCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_group.html.
XML Instance Representation
<...>
<VRPTx:pdbx_audit_revision_group
data_content_type=" xsd:string (value comes from list: {'Structure model'|'NMR restraints'|'NMR shifts'|'Structure factors'|'Chemical component'}) [1]"
ordinal=" xsd:int [1]"
revision_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:group> xsd:string (value comes from list: {'Advisory'|'Atomic model'|'Author supporting evidence'|'Data collection'|'Data processing'|'Database references'|'Derived calculations'|'Experimental data'|'Experimental preparation'|'Initial release'|'Non-polymer description'|'Other'|'Polymer sequence'|'Refinement description'|'Structure summary'|'Source and taxonomy'|'Version format compliance'}) </VRPTx:group> [1]
End All
</VRPTx:pdbx_audit_revision_group>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_audit_revision_groupType">
<xsd:sequence>
<xsd:element name="pdbx_audit_revision_group" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="group" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Advisory"/>
<xsd:enumeration value="Atomic model"/>
<xsd:enumeration value="Author supporting evidence"/>
<xsd:enumeration value="Data collection"/>
<xsd:enumeration value="Data processing"/>
<xsd:enumeration value="Database references"/>
<xsd:enumeration value="Derived calculations"/>
<xsd:enumeration value="Experimental data"/>
<xsd:enumeration value="Experimental preparation"/>
<xsd:enumeration value="Initial release"/>
<xsd:enumeration value="Non-polymer description"/>
<xsd:enumeration value="Other"/>
<xsd:enumeration value="Polymer sequence"/>
<xsd:enumeration value="Refinement description"/>
<xsd:enumeration value="Structure summary"/>
<xsd:enumeration value="Source and taxonomy"/>
<xsd:enumeration value="Version format compliance"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="data_content_type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Structure model"/>
<xsd:enumeration value="NMR restraints"/>
<xsd:enumeration value="NMR shifts"/>
<xsd:enumeration value="Structure factors"/>
<xsd:enumeration value="Chemical component"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="revision_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_audit_revision_historyType

Super-types: None
Sub-types: None
Name pdbx_audit_revision_historyType
Abstract no
Documentation Data items in the PDBX_AUDIT_REVISION_HISTORY category record the revision history for a data entry. Example 1 - <VRPTx:pdbx_audit_revision_historyCategory> <VRPTx:pdbx_audit_revision_history data_content_type="Structure model" ordinal="1"> <VRPTx:major_revision>1</VRPTx:major_revision> <VRPTx:minor_revision>0</VRPTx:minor_revision> <VRPTx:revision_date>2017-03-01</VRPTx:revision_date> </VRPTx:pdbx_audit_revision_history> <VRPTx:pdbx_audit_revision_history data_content_type="Structure model" ordinal="2"> <VRPTx:major_revision>1</VRPTx:major_revision> <VRPTx:minor_revision>1</VRPTx:minor_revision> <VRPTx:revision_date>2017-03-08</VRPTx:revision_date> </VRPTx:pdbx_audit_revision_history> </VRPTx:pdbx_audit_revision_historyCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_history.html.
XML Instance Representation
<...>
<VRPTx:pdbx_audit_revision_history
data_content_type=" xsd:string (value comes from list: {'Structure model'|'NMR restraints'|'NMR shifts'|'Structure factors'}) [1]"
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:major_revision> xsd:int </VRPTx:major_revision> [1]
<VRPTx:minor_revision> xsd:int </VRPTx:minor_revision> [1]
<VRPTx:revision_date> xsd:date </VRPTx:revision_date> [1]
End All
</VRPTx:pdbx_audit_revision_history>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_audit_revision_historyType">
<xsd:sequence>
<xsd:element name="pdbx_audit_revision_history" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="major_revision" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="minor_revision" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="revision_date" type=" xsd:date " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="data_content_type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Structure model"/>
<xsd:enumeration value="NMR restraints"/>
<xsd:enumeration value="NMR shifts"/>
<xsd:enumeration value="Structure factors"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_audit_revision_itemType

Super-types: None
Sub-types: None
Name pdbx_audit_revision_itemType
Abstract no
Documentation Data items in the PDBX_AUDIT_REVISION_ITEM category report the data items associated with a PDBX_AUDIT_REVISION_HISTORY record. Example 1 <VRPTx:pdbx_audit_revision_itemCategory> <VRPTx:pdbx_audit_revision_item data_content_type="Structure model" ordinal="1" revision_ordinal="1"> <VRPTx:item>_atom_site.type_symbol</VRPTx:item> </VRPTx:pdbx_audit_revision_item> </VRPTx:pdbx_audit_revision_itemCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_audit_revision_item.html.
XML Instance Representation
<...>
<VRPTx:pdbx_audit_revision_item
data_content_type=" xsd:string (value comes from list: {'Structure model'|'NMR restraints'|'NMR shifts'|'Structure factors'|'Chemical component'}) [1]"
ordinal=" xsd:int [1]"
revision_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:item> xsd:string </VRPTx:item> [1]
End All
</VRPTx:pdbx_audit_revision_item>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_audit_revision_itemType">
<xsd:sequence>
<xsd:element name="pdbx_audit_revision_item" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="item" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="data_content_type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Structure model"/>
<xsd:enumeration value="NMR restraints"/>
<xsd:enumeration value="NMR shifts"/>
<xsd:enumeration value="Structure factors"/>
<xsd:enumeration value="Chemical component"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="revision_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_bond_distance_limitsType

Super-types: None
Sub-types: None
Name pdbx_bond_distance_limitsType
Abstract no
Documentation This category provides a table of upper and lower distance limits used as criteria in determining covalent bonds. The table is organized by atom type pairs. Example 1 - Abbreviated bond distance limit table <VRPTx:pdbx_bond_distance_limitsCategory> <VRPTx:pdbx_bond_distance_limits atom_type_1="N" atom_type_2="Ag"> <VRPTx:lower_limit>1.85</VRPTx:lower_limit> <VRPTx:upper_limit>2.70</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="O" atom_type_2="Ag"> <VRPTx:lower_limit>1.85</VRPTx:lower_limit> <VRPTx:upper_limit>2.70</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="S" atom_type_2="Ag"> <VRPTx:lower_limit>2.00</VRPTx:lower_limit> <VRPTx:upper_limit>3.00</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="Al" atom_type_2="H"> <VRPTx:lower_limit>1.35</VRPTx:lower_limit> <VRPTx:upper_limit>1.65</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="As" atom_type_2="H"> <VRPTx:lower_limit>1.20</VRPTx:lower_limit> <VRPTx:upper_limit>1.60</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="N" atom_type_2="Au"> <VRPTx:lower_limit>1.80</VRPTx:lower_limit> <VRPTx:upper_limit>2.80</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="O" atom_type_2="Au"> <VRPTx:lower_limit>1.80</VRPTx:lower_limit> <VRPTx:upper_limit>2.80</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="S" atom_type_2="Au"> <VRPTx:lower_limit>1.80</VRPTx:lower_limit> <VRPTx:upper_limit>3.00</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="B" atom_type_2="B"> <VRPTx:lower_limit>1.45</VRPTx:lower_limit> <VRPTx:upper_limit>1.95</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="C" atom_type_2="B"> <VRPTx:lower_limit>1.20</VRPTx:lower_limit> <VRPTx:upper_limit>1.85</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> <VRPTx:pdbx_bond_distance_limits atom_type_1="F" atom_type_2="B"> <VRPTx:lower_limit>1.20</VRPTx:lower_limit> <VRPTx:upper_limit>1.75</VRPTx:upper_limit> </VRPTx:pdbx_bond_distance_limits> </VRPTx:pdbx_bond_distance_limitsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_bond_distance_limits.html.
XML Instance Representation
<...>
<VRPTx:pdbx_bond_distance_limits
atom_type_1=" xsd:string [1]"
atom_type_2=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:lower_limit
units="angstroms [0..1]"> [1]
xsd:decimal
</VRPTx:lower_limit>
<VRPTx:upper_limit
units="angstroms [0..1]"> [1]
xsd:decimal
</VRPTx:upper_limit>
End All
</VRPTx:pdbx_bond_distance_limits>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_bond_distance_limitsType">
<xsd:sequence>
<xsd:element name="pdbx_bond_distance_limits" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="lower_limit" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="upper_limit" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="atom_type_1" type=" xsd:string " use="required"/>
<xsd:attribute name="atom_type_2" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_branch_schemeType

Super-types: None
Sub-types: None
Name pdbx_branch_schemeType
Abstract no
Documentation The PDBX_BRANCH_SCHEME category provides residue level nomenclature mapping for branch chain entities. Example 1 - <VRPTx:pdbx_branch_schemeCategory> <VRPTx:pdbx_branch_scheme asym_id="B" entity_id="2" mon_id="NAG" num="1"> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_mon_id>NAG</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>1592</VRPTx:auth_seq_num> <VRPTx:hetero>n</VRPTx:hetero> <VRPTx:pdb_asym_id>B</VRPTx:pdb_asym_id> <VRPTx:pdb_mon_id>NAG</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>1</VRPTx:pdb_seq_num> </VRPTx:pdbx_branch_scheme> <VRPTx:pdbx_branch_scheme asym_id="B" entity_id="2" mon_id="GAL" num="2"> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_mon_id>GAL</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>1591</VRPTx:auth_seq_num> <VRPTx:hetero>n</VRPTx:hetero> <VRPTx:pdb_asym_id>B</VRPTx:pdb_asym_id> <VRPTx:pdb_mon_id>GAL</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>2</VRPTx:pdb_seq_num> </VRPTx:pdbx_branch_scheme> <VRPTx:pdbx_branch_scheme asym_id="B" entity_id="2" mon_id="FUC" num="3"> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_mon_id>FUC</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>1590</VRPTx:auth_seq_num> <VRPTx:hetero>n</VRPTx:hetero> <VRPTx:pdb_asym_id>B</VRPTx:pdb_asym_id> <VRPTx:pdb_mon_id>FUC</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>3</VRPTx:pdb_seq_num> </VRPTx:pdbx_branch_scheme> <VRPTx:pdbx_branch_scheme asym_id="B" entity_id="2" mon_id="FUC" num="4"> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_mon_id>FUC</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>1593</VRPTx:auth_seq_num> <VRPTx:hetero>n</VRPTx:hetero> <VRPTx:pdb_asym_id>B</VRPTx:pdb_asym_id> <VRPTx:pdb_mon_id>FUC</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>4</VRPTx:pdb_seq_num> </VRPTx:pdbx_branch_scheme> </VRPTx:pdbx_branch_schemeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_branch_scheme.html.
XML Instance Representation
<...>
<VRPTx:pdbx_branch_scheme
asym_id=" xsd:string [1]"
entity_id=" xsd:string [1]"
mon_id=" xsd:string [1]"
num=" xsd:int (value >= 1) [1]"> [0..*]
Start All [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_mon_id> xsd:string </VRPTx:auth_mon_id> [0..1]
<VRPTx:auth_seq_num> xsd:string </VRPTx:auth_seq_num> [0..1]
<VRPTx:hetero> xsd:string (value comes from list: {'no'|'n'|'yes'|'y'}) </VRPTx:hetero> [0..1]
<VRPTx:pdb_asym_id> xsd:string </VRPTx:pdb_asym_id> [1]
<VRPTx:pdb_ins_code> xsd:string </VRPTx:pdb_ins_code> [0..1]
<VRPTx:pdb_mon_id> xsd:string </VRPTx:pdb_mon_id> [1]
<VRPTx:pdb_seq_num> xsd:string </VRPTx:pdb_seq_num> [1]
End All
</VRPTx:pdbx_branch_scheme>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_branch_schemeType">
<xsd:sequence>
<xsd:element name="pdbx_branch_scheme" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_mon_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_num" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="hetero" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="no"/>
<xsd:enumeration value="n"/>
<xsd:enumeration value="yes"/>
<xsd:enumeration value="y"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdb_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdb_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_mon_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdb_seq_num" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
<xsd:attribute name="mon_id" type=" xsd:string " use="required"/>
<xsd:attribute name="num" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_coordinate_modelType

Super-types: None
Sub-types: None
Name pdbx_coordinate_modelType
Abstract no
Documentation The details of the composition of the coordinate model. Example 1 - <VRPTx:pdbx_coordinate_modelCategory> <VRPTx:pdbx_coordinate_model asym_id="A"> <VRPTx:type>CA ATOMS ONLY</VRPTx:type> </VRPTx:pdbx_coordinate_model> <VRPTx:pdbx_coordinate_model asym_id="B"> <VRPTx:type>CA ATOMS ONLY</VRPTx:type> </VRPTx:pdbx_coordinate_model> <VRPTx:pdbx_coordinate_model asym_id="X"> <VRPTx:type>P ATOMS ONLY</VRPTx:type> </VRPTx:pdbx_coordinate_model> <VRPTx:pdbx_coordinate_model asym_id="Y"> <VRPTx:type>P ATOMS ONLY</VRPTx:type> </VRPTx:pdbx_coordinate_model> </VRPTx:pdbx_coordinate_modelCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_coordinate_model.html.
XML Instance Representation
<...>
<VRPTx:pdbx_coordinate_model
asym_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:type> xsd:string (value comes from list: {'CA ATOMS ONLY'|'P ATOMS ONLY'}) </VRPTx:type> [1]
End All
</VRPTx:pdbx_coordinate_model>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_coordinate_modelType">
<xsd:sequence>
<xsd:element name="pdbx_coordinate_model" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="CA ATOMS ONLY"/>
<xsd:enumeration value="P ATOMS ONLY"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="asym_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_database_relatedType

Super-types: None
Sub-types: None
Name pdbx_database_relatedType
Abstract no
Documentation Data items in PDBX_DATABASE_RELATED contain references to entries that are related to the this entry. <VRPTx:pdbx_database_relatedCategory> <VRPTx:pdbx_database_related content_type="native structure" db_id="1ABC" db_name="PDB"></VRPTx:pdbx_database_related> </VRPTx:pdbx_database_relatedCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_database_related.html.
XML Instance Representation
<...>
<VRPTx:pdbx_database_related
content_type=" xsd:string (value comes from list: {'minimized average structure'|'representative structure'|'ensemble'|'derivative structure'|'native structure'|'associated EM volume'|'other EM volume'|'associated NMR restraints'|'associated structure factors'|'associated SAS data'|'protein target sequence and/or protocol data'|'split'|'re-refinement'|'complete structure'|'unspecified'|'other'}) [1]"
db_id=" xsd:string [1]"
db_name=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
End All
</VRPTx:pdbx_database_related>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_database_relatedType">
<xsd:sequence>
<xsd:element name="pdbx_database_related" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="content_type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="minimized average structure"/>
<xsd:enumeration value="representative structure"/>
<xsd:enumeration value="ensemble"/>
<xsd:enumeration value="derivative structure"/>
<xsd:enumeration value="native structure"/>
<xsd:enumeration value="associated EM volume"/>
<xsd:enumeration value="other EM volume"/>
<xsd:enumeration value="associated NMR restraints"/>
<xsd:enumeration value="associated structure factors"/>
<xsd:enumeration value="associated SAS data"/>
<xsd:enumeration value="protein target sequence and/or protocol data"/>
<xsd:enumeration value="split"/>
<xsd:enumeration value="re-refinement"/>
<xsd:enumeration value="complete structure"/>
<xsd:enumeration value="unspecified"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="db_id" type=" xsd:string " use="required"/>
<xsd:attribute name="db_name" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_database_statusType

Super-types: None
Sub-types: None
Name pdbx_database_statusType
Abstract no
Documentation These are internal RCSB records to keep track of data processing and status of the entry. <VRPTx:pdbx_database_statusCategory> <VRPTx:pdbx_database_status entry_id="1ABC"> <VRPTx:deposit_site>RCSB</VRPTx:deposit_site> <VRPTx:process_site>RCSB</VRPTx:process_site> <VRPTx:status_code>REL</VRPTx:status_code> </VRPTx:pdbx_database_status> </VRPTx:pdbx_database_statusCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_database_status.html.
XML Instance Representation
<...>
<VRPTx:pdbx_database_status
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:SG_entry> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:SG_entry> [0..1]
<VRPTx:deposit_site> xsd:string (value comes from list: {'NDB'|'RCSB'|'PDBE'|'PDBJ'|'BMRB'|'BNL'|'PDBC'}) </VRPTx:deposit_site> [0..1]
<VRPTx:methods_development_category> xsd:string (value comes from list: {'CAPRI'|'CASP'|'CASD-NMR'|'FoldIt'|'GPCR Dock'|'D3R'|'RNA-Puzzles'}) </VRPTx:methods_development_category> [0..1]
<VRPTx:pdb_format_compatible> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:pdb_format_compatible> [0..1]
<VRPTx:process_site> xsd:string (value comes from list: {'NDB'|'RCSB'|'PDBE'|'PDBJ'|'BNL'|'PDBC'}) </VRPTx:process_site> [0..1]
<VRPTx:recvd_initial_deposition_date> xsd:date </VRPTx:recvd_initial_deposition_date> [0..1]
<VRPTx:status_code> xsd:string (value comes from list: {'PROC'|'WAIT'|'REL'|'HOLD'|'HPUB'|'REFI'|'OBS'|'WDRN'|'AUTH'|'POLC'|'REPL'|'AUCO'|'TRSF'|'RMVD'|'DEL'|'REV'|'UPD'|'BIB'}) </VRPTx:status_code> [1]
<VRPTx:status_code_cs> xsd:string (value comes from list: {'PROC'|'WAIT'|'AUTH'|'POLC'|'REPL'|'AUCO'|'REL'|'HOLD'|'HPUB'|'OBS'|'RMVD'|'WDRN'}) </VRPTx:status_code_cs> [0..1]
<VRPTx:status_code_mr> xsd:string (value comes from list: {'PROC'|'WAIT'|'REL'|'HOLD'|'HPUB'|'OBS'|'WDRN'|'AUTH'|'POLC'|'REPL'|'AUCO'|'RMVD'}) </VRPTx:status_code_mr> [0..1]
<VRPTx:status_code_nmr_data> xsd:string (value comes from list: {'PROC'|'WAIT'|'AUTH'|'POLC'|'REPL'|'REL'|'HOLD'|'HPUB'|'OBS'|'RMVD'|'WDRN'}) </VRPTx:status_code_nmr_data> [0..1]
<VRPTx:status_code_sf> xsd:string (value comes from list: {'PROC'|'WAIT'|'REL'|'HOLD'|'HPUB'|'OBS'|'WDRN'|'AUTH'|'POLC'|'REPL'|'RMVD'}) </VRPTx:status_code_sf> [0..1]
<VRPTx:validation_created_date> xsd:date </VRPTx:validation_created_date> [1]
End All
</VRPTx:pdbx_database_status>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_database_statusType">
<xsd:sequence>
<xsd:element name="pdbx_database_status" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="SG_entry" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="deposit_site" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="NDB"/>
<xsd:enumeration value="RCSB"/>
<xsd:enumeration value="PDBE"/>
<xsd:enumeration value="PDBJ"/>
<xsd:enumeration value="BMRB"/>
<xsd:enumeration value="BNL"/>
<xsd:enumeration value="PDBC"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="methods_development_category" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="CAPRI"/>
<xsd:enumeration value="CASP"/>
<xsd:enumeration value="CASD-NMR"/>
<xsd:enumeration value="FoldIt"/>
<xsd:enumeration value="GPCR Dock"/>
<xsd:enumeration value="D3R"/>
<xsd:enumeration value="RNA-Puzzles"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdb_format_compatible" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="process_site" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="NDB"/>
<xsd:enumeration value="RCSB"/>
<xsd:enumeration value="PDBE"/>
<xsd:enumeration value="PDBJ"/>
<xsd:enumeration value="BNL"/>
<xsd:enumeration value="PDBC"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="recvd_initial_deposition_date" type=" xsd:date " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="status_code" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="PROC"/>
<xsd:enumeration value="WAIT"/>
<xsd:enumeration value="REL"/>
<xsd:enumeration value="HOLD"/>
<xsd:enumeration value="HPUB"/>
<xsd:enumeration value="REFI"/>
<xsd:enumeration value="OBS"/>
<xsd:enumeration value="WDRN"/>
<xsd:enumeration value="AUTH"/>
<xsd:enumeration value="POLC"/>
<xsd:enumeration value="REPL"/>
<xsd:enumeration value="AUCO"/>
<xsd:enumeration value="TRSF"/>
<xsd:enumeration value="RMVD"/>
<xsd:enumeration value="DEL"/>
<xsd:enumeration value="REV"/>
<xsd:enumeration value="UPD"/>
<xsd:enumeration value="BIB"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="status_code_cs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="PROC"/>
<xsd:enumeration value="WAIT"/>
<xsd:enumeration value="AUTH"/>
<xsd:enumeration value="POLC"/>
<xsd:enumeration value="REPL"/>
<xsd:enumeration value="AUCO"/>
<xsd:enumeration value="REL"/>
<xsd:enumeration value="HOLD"/>
<xsd:enumeration value="HPUB"/>
<xsd:enumeration value="OBS"/>
<xsd:enumeration value="RMVD"/>
<xsd:enumeration value="WDRN"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="status_code_mr" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="PROC"/>
<xsd:enumeration value="WAIT"/>
<xsd:enumeration value="REL"/>
<xsd:enumeration value="HOLD"/>
<xsd:enumeration value="HPUB"/>
<xsd:enumeration value="OBS"/>
<xsd:enumeration value="WDRN"/>
<xsd:enumeration value="AUTH"/>
<xsd:enumeration value="POLC"/>
<xsd:enumeration value="REPL"/>
<xsd:enumeration value="AUCO"/>
<xsd:enumeration value="RMVD"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="status_code_nmr_data" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="PROC"/>
<xsd:enumeration value="WAIT"/>
<xsd:enumeration value="AUTH"/>
<xsd:enumeration value="POLC"/>
<xsd:enumeration value="REPL"/>
<xsd:enumeration value="REL"/>
<xsd:enumeration value="HOLD"/>
<xsd:enumeration value="HPUB"/>
<xsd:enumeration value="OBS"/>
<xsd:enumeration value="RMVD"/>
<xsd:enumeration value="WDRN"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="status_code_sf" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="PROC"/>
<xsd:enumeration value="WAIT"/>
<xsd:enumeration value="REL"/>
<xsd:enumeration value="HOLD"/>
<xsd:enumeration value="HPUB"/>
<xsd:enumeration value="OBS"/>
<xsd:enumeration value="WDRN"/>
<xsd:enumeration value="AUTH"/>
<xsd:enumeration value="POLC"/>
<xsd:enumeration value="REPL"/>
<xsd:enumeration value="RMVD"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="validation_created_date" type=" xsd:date " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
top

Complex Type: pdbx_dcc_densityType

Super-types: None
Sub-types: None
Name pdbx_dcc_densityType
Abstract no
Documentation Data items in the category record various overall metrics calculated by DCC and various wrapped programs (such as Xtriage, pointless, REFMAC ...).
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_dcc_density.html.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_density
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:B_babinet> xsd:decimal </VRPTx:B_babinet> [0..1]
<VRPTx:B_solvent> xsd:decimal </VRPTx:B_solvent> [0..1]
<VRPTx:B_wilson> xsd:decimal </VRPTx:B_wilson> [0..1]
<VRPTx:B_wilson_scale> xsd:decimal </VRPTx:B_wilson_scale> [0..1]
<VRPTx:Biso_max> xsd:decimal </VRPTx:Biso_max> [0..1]
<VRPTx:Biso_mean> xsd:decimal </VRPTx:Biso_mean> [0..1]
<VRPTx:Biso_min> xsd:decimal </VRPTx:Biso_min> [0..1]
<VRPTx:Bmean-Bwilson> xsd:decimal </VRPTx:Bmean-Bwilson> [0..1]
<VRPTx:Cruickshank_dpi_xyz> xsd:decimal </VRPTx:Cruickshank_dpi_xyz> [0..1]
<VRPTx:DCC_version> xsd:string </VRPTx:DCC_version> [0..1]
<VRPTx:I_over_sigI_diff> xsd:decimal </VRPTx:I_over_sigI_diff> [0..1]
<VRPTx:I_over_sigI_mean> xsd:decimal </VRPTx:I_over_sigI_mean> [0..1]
<VRPTx:I_over_sigI_resh> xsd:decimal </VRPTx:I_over_sigI_resh> [0..1]
<VRPTx:K_babinet> xsd:decimal </VRPTx:K_babinet> [0..1]
<VRPTx:K_solvent> xsd:decimal </VRPTx:K_solvent> [0..1]
<VRPTx:Matthew_coeff> xsd:decimal </VRPTx:Matthew_coeff> [0..1]
<VRPTx:Padilla-Yeates_L2_mean> xsd:decimal </VRPTx:Padilla-Yeates_L2_mean> [0..1]
<VRPTx:Padilla-Yeates_L2_mean_pointless> xsd:decimal </VRPTx:Padilla-Yeates_L2_mean_pointless> [0..1]
<VRPTx:Padilla-Yeates_L_mean> xsd:decimal </VRPTx:Padilla-Yeates_L_mean> [0..1]
<VRPTx:R_value_R_free> xsd:decimal </VRPTx:R_value_R_free> [0..1]
<VRPTx:R_value_R_work> xsd:decimal </VRPTx:R_value_R_work> [0..1]
<VRPTx:Rfree-Rwork> xsd:decimal </VRPTx:Rfree-Rwork> [0..1]
<VRPTx:TLS_refinement_reported> xsd:string </VRPTx:TLS_refinement_reported> [0..1]
<VRPTx:Z-score> xsd:decimal </VRPTx:Z-score> [0..1]
<VRPTx:Z_score_L_test> xsd:decimal </VRPTx:Z_score_L_test> [0..1]
<VRPTx:aniso_B11
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B11>
<VRPTx:aniso_B12
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B12>
<VRPTx:aniso_B13
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B13>
<VRPTx:aniso_B22
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B22>
<VRPTx:aniso_B23
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B23>
<VRPTx:aniso_B33
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B33>
<VRPTx:anisotropy> xsd:decimal </VRPTx:anisotropy> [0..1]
<VRPTx:correlation_overall> xsd:decimal </VRPTx:correlation_overall> [0..1]
<VRPTx:dpi_free_R> xsd:decimal </VRPTx:dpi_free_R> [0..1]
<VRPTx:error> xsd:string </VRPTx:error> [0..1]
<VRPTx:fom> xsd:decimal </VRPTx:fom> [0..1]
<VRPTx:free_set_count> xsd:int </VRPTx:free_set_count> [0..1]
<VRPTx:ice_ring> xsd:string </VRPTx:ice_ring> [0..1]
<VRPTx:iso_B_value_type> xsd:string </VRPTx:iso_B_value_type> [0..1]
<VRPTx:ls_d_res_high> xsd:decimal </VRPTx:ls_d_res_high> [0..1]
<VRPTx:ls_d_res_high_sf> xsd:decimal </VRPTx:ls_d_res_high_sf> [0..1]
<VRPTx:ls_d_res_low> xsd:decimal </VRPTx:ls_d_res_low> [0..1]
<VRPTx:ls_d_res_low_sf> xsd:decimal </VRPTx:ls_d_res_low_sf> [0..1]
<VRPTx:ls_number_reflns_R_free> xsd:int (value >= 0) </VRPTx:ls_number_reflns_R_free> [0..1]
<VRPTx:ls_percent_reflns_R_free> xsd:decimal </VRPTx:ls_percent_reflns_R_free> [0..1]
<VRPTx:ls_percent_reflns_obs> xsd:decimal </VRPTx:ls_percent_reflns_obs> [0..1]
<VRPTx:mFo-DFc-3sigma_negative> xsd:int </VRPTx:mFo-DFc-3sigma_negative> [0..1]
<VRPTx:mFo-DFc-3sigma_positive> xsd:int </VRPTx:mFo-DFc-3sigma_positive> [0..1]
<VRPTx:mFo-DFc-6sigma_negative> xsd:int </VRPTx:mFo-DFc-6sigma_negative> [0..1]
<VRPTx:mFo-DFc-6sigma_positive> xsd:int </VRPTx:mFo-DFc-6sigma_positive> [0..1]
<VRPTx:mean_E2_1_abs> xsd:decimal </VRPTx:mean_E2_1_abs> [0..1]
<VRPTx:mean_F_square_over_mean_F2> xsd:decimal </VRPTx:mean_F_square_over_mean_F2> [0..1]
<VRPTx:mean_I2_over_mean_I_square> xsd:decimal </VRPTx:mean_I2_over_mean_I_square> [0..1]
<VRPTx:mtrix_number> xsd:int </VRPTx:mtrix_number> [0..1]
<VRPTx:ncs_group_number> xsd:int </VRPTx:ncs_group_number> [0..1]
<VRPTx:occupancy_max> xsd:decimal </VRPTx:occupancy_max> [0..1]
<VRPTx:occupancy_mean> xsd:decimal </VRPTx:occupancy_mean> [0..1]
<VRPTx:occupancy_min> xsd:decimal </VRPTx:occupancy_min> [0..1]
<VRPTx:partial_B_value_correction_attempted> xsd:string </VRPTx:partial_B_value_correction_attempted> [0..1]
<VRPTx:partial_B_value_correction_success> xsd:string </VRPTx:partial_B_value_correction_success> [0..1]
<VRPTx:pdbtype> xsd:string </VRPTx:pdbtype> [0..1]
<VRPTx:prob_peak_value> xsd:decimal </VRPTx:prob_peak_value> [0..1]
<VRPTx:real_space_R_overall> xsd:decimal </VRPTx:real_space_R_overall> [0..1]
<VRPTx:reflection_status_archived> xsd:string </VRPTx:reflection_status_archived> [0..1]
<VRPTx:reflection_status_used> xsd:string </VRPTx:reflection_status_used> [0..1]
<VRPTx:reflns_number_obs> xsd:int (value >= 0) </VRPTx:reflns_number_obs> [0..1]
<VRPTx:reflns_outlier_acentric> xsd:int (value >= 0) </VRPTx:reflns_outlier_acentric> [0..1]
<VRPTx:reflns_outlier_centric> xsd:int (value >= 0) </VRPTx:reflns_outlier_centric> [0..1]
<VRPTx:reflns_twin> xsd:string </VRPTx:reflns_twin> [0..1]
<VRPTx:solvent_content> xsd:decimal </VRPTx:solvent_content> [0..1]
<VRPTx:space_group_name_H-M> xsd:string </VRPTx:space_group_name_H-M> [0..1]
<VRPTx:space_group_pointless> xsd:string </VRPTx:space_group_pointless> [0..1]
<VRPTx:tls_group_number> xsd:int </VRPTx:tls_group_number> [0..1]
<VRPTx:translational_pseudo_symmetry> xsd:string </VRPTx:translational_pseudo_symmetry> [0..1]
<VRPTx:twin_Rfactor> xsd:decimal </VRPTx:twin_Rfactor> [0..1]
<VRPTx:twin_by_xtriage> xsd:string </VRPTx:twin_by_xtriage> [0..1]
<VRPTx:twin_fraction> xsd:string </VRPTx:twin_fraction> [0..1]
<VRPTx:twin_fraction_xtriage> xsd:string </VRPTx:twin_fraction_xtriage> [0..1]
<VRPTx:twin_operator> xsd:string </VRPTx:twin_operator> [0..1]
<VRPTx:twin_operator_xtriage> xsd:string </VRPTx:twin_operator_xtriage> [0..1]
<VRPTx:twin_type> xsd:string </VRPTx:twin_type> [0..1]
<VRPTx:unit_cell> xsd:string </VRPTx:unit_cell> [0..1]
<VRPTx:wavelength> xsd:decimal </VRPTx:wavelength> [0..1]
<VRPTx:working_set_count> xsd:int </VRPTx:working_set_count> [0..1]
End All
</VRPTx:pdbx_dcc_density>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_densityType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_density" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="B_babinet" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="B_solvent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="B_wilson" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="B_wilson_scale" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Biso_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Biso_mean" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Biso_min" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Bmean-Bwilson" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Cruickshank_dpi_xyz" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="DCC_version" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="I_over_sigI_diff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="I_over_sigI_mean" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="I_over_sigI_resh" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="K_babinet" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="K_solvent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Matthew_coeff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Padilla-Yeates_L2_mean" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Padilla-Yeates_L2_mean_pointless" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Padilla-Yeates_L_mean" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_value_R_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_value_R_work" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Rfree-Rwork" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="TLS_refinement_reported" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Z-score" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Z_score_L_test" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="aniso_B11" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B12" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B13" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B22" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B23" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B33" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="anisotropy" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation_overall" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="dpi_free_R" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="error" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="free_set_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ice_ring" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="iso_B_value_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_d_res_high" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_d_res_high_sf" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_d_res_low" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_d_res_low_sf" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_number_reflns_R_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_percent_reflns_R_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_percent_reflns_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mFo-DFc-3sigma_negative" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mFo-DFc-3sigma_positive" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mFo-DFc-6sigma_negative" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mFo-DFc-6sigma_positive" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_E2_1_abs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_F_square_over_mean_F2" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_I2_over_mean_I_square" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mtrix_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ncs_group_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_mean" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_min" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="partial_B_value_correction_attempted" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="partial_B_value_correction_success" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbtype" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="prob_peak_value" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="real_space_R_overall" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflection_status_archived" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflection_status_used" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_number_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_outlier_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_outlier_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_twin" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="solvent_content" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="space_group_name_H-M" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="space_group_pointless" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="tls_group_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="translational_pseudo_symmetry" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="twin_Rfactor" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="twin_by_xtriage" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="twin_fraction" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="twin_fraction_xtriage" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="twin_operator" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="twin_operator_xtriage" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="twin_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="unit_cell" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wavelength" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="working_set_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_dcc_density_corrType

Super-types: None
Sub-types: None
Name pdbx_dcc_density_corrType
Abstract no
Documentation Data items in the category record calculated metrics from various programs (such as phenix, refmac, cns, sfcheck).
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_dcc_density_corr.html.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_density_corr
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:correlation> xsd:decimal </VRPTx:correlation> [0..1]
<VRPTx:correlation_coeff_Fo_to_Fc> xsd:decimal </VRPTx:correlation_coeff_Fo_to_Fc> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:ls_R_factor_R_all> xsd:decimal </VRPTx:ls_R_factor_R_all> [0..1]
<VRPTx:ls_R_factor_R_free> xsd:decimal </VRPTx:ls_R_factor_R_free> [0..1]
<VRPTx:ls_R_factor_R_work> xsd:decimal </VRPTx:ls_R_factor_R_work> [0..1]
<VRPTx:ls_d_res_high> xsd:decimal </VRPTx:ls_d_res_high> [0..1]
<VRPTx:ls_d_res_low> xsd:decimal </VRPTx:ls_d_res_low> [0..1]
<VRPTx:ls_number_reflns_R_free> xsd:int </VRPTx:ls_number_reflns_R_free> [0..1]
<VRPTx:ls_number_reflns_obs> xsd:int </VRPTx:ls_number_reflns_obs> [0..1]
<VRPTx:ls_percent_reflns_R_free> xsd:decimal </VRPTx:ls_percent_reflns_R_free> [0..1]
<VRPTx:ls_percent_reflns_obs> xsd:decimal </VRPTx:ls_percent_reflns_obs> [0..1]
<VRPTx:program> xsd:string </VRPTx:program> [0..1]
<VRPTx:real_space_R> xsd:decimal </VRPTx:real_space_R> [0..1]
End All
</VRPTx:pdbx_dcc_density_corr>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_density_corrType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_density_corr" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="correlation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation_coeff_Fo_to_Fc" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_R_factor_R_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_R_factor_R_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_R_factor_R_work" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_d_res_high" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_d_res_low" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_number_reflns_R_free" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_number_reflns_obs" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_percent_reflns_R_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_percent_reflns_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="program" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="real_space_R" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_dcc_entity_geometryType

Super-types: None
Sub-types: None
Name pdbx_dcc_entity_geometryType
Abstract no
Documentation Data items in the category record the deviations about geometry (such as bond length, angle, dihedral, chirality, planarity) of each entity.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_entity_geometry
PDB_model_num=" xsd:int [1]"
label_asym_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:angle_overall_rmsz> xsd:decimal </VRPTx:angle_overall_rmsz> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:bond_overall_rmsz> xsd:decimal </VRPTx:bond_overall_rmsz> [0..1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
<VRPTx:number_angles> xsd:int (value >= 0) </VRPTx:number_angles> [0..1]
<VRPTx:number_bonds> xsd:int (value >= 0) </VRPTx:number_bonds> [0..1]
End All
</VRPTx:pdbx_dcc_entity_geometry>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_entity_geometryType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_entity_geometry" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="angle_overall_rmsz" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="bond_overall_rmsz" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="number_angles" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_bonds" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="PDB_model_num" type=" xsd:int " use="required"/>
<xsd:attribute name="label_asym_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_dcc_geometryType

Super-types: None
Sub-types: None
Name pdbx_dcc_geometryType
Abstract no
Documentation Data items in the category record the overall deviations about geometry (such as bond length, angle, dihedral, chirality, planarity). These data are calculated with the phenix module model_vs_data.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_dcc_geometry.html.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_geometry
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:RNA_suiteness_score> xsd:decimal </VRPTx:RNA_suiteness_score> [0..1]
<VRPTx:Ramachandran_allowed_number> xsd:int </VRPTx:Ramachandran_allowed_number> [0..1]
<VRPTx:Ramachandran_allowed_percent> xsd:decimal </VRPTx:Ramachandran_allowed_percent> [0..1]
<VRPTx:Ramachandran_favored_number> xsd:int </VRPTx:Ramachandran_favored_number> [0..1]
<VRPTx:Ramachandran_favored_percent> xsd:decimal </VRPTx:Ramachandran_favored_percent> [0..1]
<VRPTx:Ramachandran_outlier_number> xsd:int </VRPTx:Ramachandran_outlier_number> [0..1]
<VRPTx:Ramachandran_outlier_percent> xsd:decimal </VRPTx:Ramachandran_outlier_percent> [0..1]
<VRPTx:Ramachandran_outlier_percent_nmr_well_formed> xsd:decimal </VRPTx:Ramachandran_outlier_percent_nmr_well_formed> [0..1]
<VRPTx:all_atom_clashscore> xsd:decimal </VRPTx:all_atom_clashscore> [0..1]
<VRPTx:all_atom_clashscore_nmr_well_formed> xsd:decimal </VRPTx:all_atom_clashscore_nmr_well_formed> [0..1]
<VRPTx:angle_ligand_max> xsd:decimal </VRPTx:angle_ligand_max> [0..1]
<VRPTx:angle_ligand_rms> xsd:decimal </VRPTx:angle_ligand_rms> [0..1]
<VRPTx:angle_overall_max> xsd:decimal </VRPTx:angle_overall_max> [0..1]
<VRPTx:angle_overall_rms> xsd:decimal </VRPTx:angle_overall_rms> [0..1]
<VRPTx:angle_overall_rmsz> xsd:decimal </VRPTx:angle_overall_rmsz> [0..1]
<VRPTx:bond_ligand_max> xsd:decimal </VRPTx:bond_ligand_max> [0..1]
<VRPTx:bond_ligand_rms> xsd:decimal </VRPTx:bond_ligand_rms> [0..1]
<VRPTx:bond_overall_max> xsd:decimal </VRPTx:bond_overall_max> [0..1]
<VRPTx:bond_overall_rms> xsd:decimal </VRPTx:bond_overall_rms> [0..1]
<VRPTx:bond_overall_rmsz> xsd:decimal </VRPTx:bond_overall_rmsz> [0..1]
<VRPTx:cbeta_deviations> xsd:int </VRPTx:cbeta_deviations> [0..1]
<VRPTx:chirality_overall_max> xsd:decimal </VRPTx:chirality_overall_max> [0..1]
<VRPTx:chirality_overall_rms> xsd:decimal </VRPTx:chirality_overall_rms> [0..1]
<VRPTx:dihedral_overall_max> xsd:decimal </VRPTx:dihedral_overall_max> [0..1]
<VRPTx:dihedral_overall_rms> xsd:decimal </VRPTx:dihedral_overall_rms> [0..1]
<VRPTx:non-bonded_rms> xsd:decimal </VRPTx:non-bonded_rms> [0..1]
<VRPTx:number_angles> xsd:int (value >= 0) </VRPTx:number_angles> [0..1]
<VRPTx:number_bonds> xsd:int (value >= 0) </VRPTx:number_bonds> [0..1]
<VRPTx:overall_score> xsd:decimal </VRPTx:overall_score> [0..1]
<VRPTx:planarity_overall_max> xsd:decimal </VRPTx:planarity_overall_max> [0..1]
<VRPTx:planarity_overall_rms> xsd:decimal </VRPTx:planarity_overall_rms> [0..1]
<VRPTx:rotamer_outliers_number> xsd:int </VRPTx:rotamer_outliers_number> [0..1]
<VRPTx:rotamer_outliers_percent> xsd:decimal </VRPTx:rotamer_outliers_percent> [0..1]
<VRPTx:rotamer_outliers_percent_nmr_well_formed> xsd:decimal </VRPTx:rotamer_outliers_percent_nmr_well_formed> [0..1]
End All
</VRPTx:pdbx_dcc_geometry>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_geometryType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_geometry" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="RNA_suiteness_score" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Ramachandran_allowed_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Ramachandran_allowed_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Ramachandran_favored_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Ramachandran_favored_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Ramachandran_outlier_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Ramachandran_outlier_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Ramachandran_outlier_percent_nmr_well_formed" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="all_atom_clashscore" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="all_atom_clashscore_nmr_well_formed" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="angle_ligand_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="angle_ligand_rms" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="angle_overall_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="angle_overall_rms" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="angle_overall_rmsz" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="bond_ligand_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="bond_ligand_rms" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="bond_overall_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="bond_overall_rms" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="bond_overall_rmsz" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="cbeta_deviations" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chirality_overall_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chirality_overall_rms" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="dihedral_overall_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="dihedral_overall_rms" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="non-bonded_rms" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_angles" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_bonds" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="overall_score" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="planarity_overall_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="planarity_overall_rms" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rotamer_outliers_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rotamer_outliers_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rotamer_outliers_percent_nmr_well_formed" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_dcc_mapType

Super-types: None
Sub-types: None
Name pdbx_dcc_mapType
Abstract no
Documentation Data items in the category record residual map properties such as Real Space electron density Correlation Coefficient (RSCC), real space R factors (RSR) and the Z scores for each residue, the main/side chains.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_dcc_map.html.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_map
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:Biso_mean> xsd:decimal </VRPTx:Biso_mean> [0..1]
<VRPTx:Biso_mean_main_chain> xsd:decimal </VRPTx:Biso_mean_main_chain> [0..1]
<VRPTx:Biso_mean_phosphate_group> xsd:decimal </VRPTx:Biso_mean_phosphate_group> [0..1]
<VRPTx:Biso_mean_side_chain> xsd:decimal </VRPTx:Biso_mean_side_chain> [0..1]
<VRPTx:LLDF> xsd:decimal </VRPTx:LLDF> [0..1]
<VRPTx:LLDFZ> xsd:decimal </VRPTx:LLDFZ> [0..1]
<VRPTx:LLDFZ_outlier_flag> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:LLDFZ_outlier_flag> [0..1]
<VRPTx:LLDF_name> xsd:string </VRPTx:LLDF_name> [0..1]
<VRPTx:LLDF_number_residues_total> xsd:int </VRPTx:LLDF_number_residues_total> [0..1]
<VRPTx:LLDF_sigma> xsd:decimal </VRPTx:LLDF_sigma> [0..1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:RSCC> xsd:decimal </VRPTx:RSCC> [0..1]
<VRPTx:RSCC_main_chain> xsd:decimal </VRPTx:RSCC_main_chain> [0..1]
<VRPTx:RSCC_phosphate_group> xsd:decimal </VRPTx:RSCC_phosphate_group> [0..1]
<VRPTx:RSCC_side_chain> xsd:decimal </VRPTx:RSCC_side_chain> [0..1]
<VRPTx:RSR> xsd:decimal </VRPTx:RSR> [0..1]
<VRPTx:RSRZ> xsd:decimal </VRPTx:RSRZ> [0..1]
<VRPTx:RSRZ_main_chain> xsd:decimal </VRPTx:RSRZ_main_chain> [0..1]
<VRPTx:RSRZ_phosphate_group> xsd:decimal </VRPTx:RSRZ_phosphate_group> [0..1]
<VRPTx:RSRZ_side_chain> xsd:decimal </VRPTx:RSRZ_side_chain> [0..1]
<VRPTx:RSR_main_chain> xsd:decimal </VRPTx:RSR_main_chain> [0..1]
<VRPTx:RSR_phosphate_group> xsd:decimal </VRPTx:RSR_phosphate_group> [0..1]
<VRPTx:RSR_side_chain> xsd:decimal </VRPTx:RSR_side_chain> [0..1]
<VRPTx:RSZD> xsd:decimal </VRPTx:RSZD> [0..1]
<VRPTx:RSZD_main_chain> xsd:decimal </VRPTx:RSZD_main_chain> [0..1]
<VRPTx:RSZD_phosphate_group> xsd:decimal </VRPTx:RSZD_phosphate_group> [0..1]
<VRPTx:RSZD_side_chain> xsd:decimal </VRPTx:RSZD_side_chain> [0..1]
<VRPTx:RSZO> xsd:decimal </VRPTx:RSZO> [0..1]
<VRPTx:RSZO_Zscore> xsd:decimal </VRPTx:RSZO_Zscore> [0..1]
<VRPTx:RSZO_main_chain> xsd:decimal </VRPTx:RSZO_main_chain> [0..1]
<VRPTx:RSZO_phosphate_group> xsd:decimal </VRPTx:RSZO_phosphate_group> [0..1]
<VRPTx:RSZO_side_chain> xsd:decimal </VRPTx:RSZO_side_chain> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:density_connectivity> xsd:decimal </VRPTx:density_connectivity> [0..1]
<VRPTx:density_index_main_chain> xsd:decimal </VRPTx:density_index_main_chain> [0..1]
<VRPTx:density_index_side_chain> xsd:decimal </VRPTx:density_index_side_chain> [0..1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:occupancy_mean> xsd:decimal </VRPTx:occupancy_mean> [0..1]
<VRPTx:occupancy_mean_main_chain> xsd:decimal </VRPTx:occupancy_mean_main_chain> [0..1]
<VRPTx:occupancy_mean_phosphate_group> xsd:decimal </VRPTx:occupancy_mean_phosphate_group> [0..1]
<VRPTx:occupancy_mean_side_chain> xsd:decimal </VRPTx:occupancy_mean_side_chain> [0..1]
<VRPTx:quality_indicator> xsd:string </VRPTx:quality_indicator> [0..1]
<VRPTx:shift> xsd:decimal </VRPTx:shift> [0..1]
<VRPTx:shift_main_chain> xsd:decimal </VRPTx:shift_main_chain> [0..1]
<VRPTx:shift_side_chain> xsd:decimal </VRPTx:shift_side_chain> [0..1]
<VRPTx:wRSRZ_main_chain> xsd:decimal </VRPTx:wRSRZ_main_chain> [0..1]
<VRPTx:wRSRZ_phosphate_group> xsd:decimal </VRPTx:wRSRZ_phosphate_group> [0..1]
<VRPTx:wRSRZ_side_chain> xsd:decimal </VRPTx:wRSRZ_side_chain> [0..1]
<VRPTx:wRSR_main_chain> xsd:decimal </VRPTx:wRSR_main_chain> [0..1]
<VRPTx:wRSR_phosphate_group> xsd:decimal </VRPTx:wRSR_phosphate_group> [0..1]
<VRPTx:wRSR_side_chain> xsd:decimal </VRPTx:wRSR_side_chain> [0..1]
<VRPTx:weighted_RSR> xsd:decimal </VRPTx:weighted_RSR> [0..1]
<VRPTx:weighted_RSRZ> xsd:decimal </VRPTx:weighted_RSRZ> [0..1]
End All
</VRPTx:pdbx_dcc_map>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_mapType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_map" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Biso_mean" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Biso_mean_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Biso_mean_phosphate_group" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Biso_mean_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="LLDF" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="LLDFZ" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="LLDFZ_outlier_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="LLDF_name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="LLDF_number_residues_total" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="LLDF_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="RSCC" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSCC_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSCC_phosphate_group" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSCC_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSRZ" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSRZ_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSRZ_phosphate_group" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSRZ_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_phosphate_group" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSZD" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSZD_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSZD_phosphate_group" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSZD_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSZO" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSZO_Zscore" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSZO_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSZO_phosphate_group" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSZO_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="density_connectivity" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="density_index_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="density_index_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_mean" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_mean_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_mean_phosphate_group" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_mean_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="quality_indicator" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="shift" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="shift_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="shift_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wRSRZ_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wRSRZ_phosphate_group" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wRSRZ_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wRSR_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wRSR_phosphate_group" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wRSR_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="weighted_RSR" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="weighted_RSRZ" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_dcc_map_overallType

Super-types: None
Sub-types: None
Name pdbx_dcc_map_overallType
Abstract no
Documentation Data items in the category record statistics of each entry for residual map properties such as Real Space electron density Correlation Coefficient (RSCC), real space R factors (RSR) and the Z scores.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_map_overall
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:RSRZ_outliers_percent> xsd:decimal </VRPTx:RSRZ_outliers_percent> [0..1]
End All
</VRPTx:pdbx_dcc_map_overall>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_map_overallType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_map_overall" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="RSRZ_outliers_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_dcc_mapmanType

Super-types: None
Sub-types: None
Name pdbx_dcc_mapmanType
Abstract no
Documentation Data items in the category record details from the output of mapman used by the DCC program.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_dcc_mapman.html.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_mapman
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
End All
</VRPTx:pdbx_dcc_mapman>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_mapmanType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_mapman" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_dcc_mon_geometryType

Super-types: None
Sub-types: None
Name pdbx_dcc_mon_geometryType
Abstract no
Documentation Data items in the category record the deviations about geometry (such as bond length, angle, dihedral, chirality, planarity) of each monomer.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_mon_geometry
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:LLDFZ_outlier_flag> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:LLDFZ_outlier_flag> [0..1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:angle_overall_rmsz> xsd:decimal </VRPTx:angle_overall_rmsz> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:bond_overall_rmsz> xsd:decimal </VRPTx:bond_overall_rmsz> [0..1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:number_angles> xsd:int (value >= 0) </VRPTx:number_angles> [0..1]
<VRPTx:number_bonds> xsd:int (value >= 0) </VRPTx:number_bonds> [0..1]
End All
</VRPTx:pdbx_dcc_mon_geometry>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_mon_geometryType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_mon_geometry" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="LLDFZ_outlier_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="angle_overall_rmsz" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="bond_overall_rmsz" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_angles" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_bonds" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_dcc_rscc_mapmanType

Super-types: None
Sub-types: None
Name pdbx_dcc_rscc_mapmanType
Abstract no
Documentation Data items in this category record residual map properties such as correlation, real space Rfactors and the Z score calculated from refmac and mapman.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_dcc_rscc_mapman.html.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_rscc_mapman
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:Biso_mean> xsd:decimal </VRPTx:Biso_mean> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:correlation> xsd:decimal </VRPTx:correlation> [0..1]
<VRPTx:flag> xsd:string </VRPTx:flag> [0..1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:label_ins_code> xsd:string </VRPTx:label_ins_code> [0..1]
<VRPTx:model_id> xsd:string </VRPTx:model_id> [0..1]
<VRPTx:occupancy_mean> xsd:decimal </VRPTx:occupancy_mean> [0..1]
<VRPTx:real_space_R> xsd:decimal </VRPTx:real_space_R> [0..1]
<VRPTx:real_space_Zscore> xsd:decimal </VRPTx:real_space_Zscore> [0..1]
<VRPTx:weighted_real_space_R> xsd:decimal </VRPTx:weighted_real_space_R> [0..1]
End All
</VRPTx:pdbx_dcc_rscc_mapman>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_rscc_mapmanType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_rscc_mapman" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Biso_mean" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="flag" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="model_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_mean" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="real_space_R" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="real_space_Zscore" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="weighted_real_space_R" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_dcc_rscc_mapman_overallType

Super-types: None
Sub-types: None
Name pdbx_dcc_rscc_mapman_overallType
Abstract no
Documentation Data items in the category record overall map properties such as correlation, real space Rfactors and the Z score calculated from refmac and mapman.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_dcc_rscc_mapman_overall.html.
XML Instance Representation
<...>
<VRPTx:pdbx_dcc_rscc_mapman_overall
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:correlation> xsd:decimal </VRPTx:correlation> [0..1]
<VRPTx:correlation_sigma> xsd:decimal </VRPTx:correlation_sigma> [0..1]
<VRPTx:real_space_R> xsd:decimal </VRPTx:real_space_R> [0..1]
<VRPTx:real_space_R_sigma> xsd:decimal </VRPTx:real_space_R_sigma> [0..1]
End All
</VRPTx:pdbx_dcc_rscc_mapman_overall>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_dcc_rscc_mapman_overallType">
<xsd:sequence>
<xsd:element name="pdbx_dcc_rscc_mapman_overall" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="correlation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="real_space_R" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="real_space_R_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_diffrn_reflns_shellType

Super-types: None
Sub-types: None
Name pdbx_diffrn_reflns_shellType
Abstract no
Documentation Data items in the DIFFRN_REFLNS_SHELL category record details about the reflection data set within shells of resolution. Example 1 - diffraction properties with shells <VRPTx:pdbx_diffrn_reflns_shellCategory> <VRPTx:pdbx_diffrn_reflns_shell d_res_high="5.18" d_res_low="50.00" diffrn_id="1"> <VRPTx:Rmerge_I_obs>0.029</VRPTx:Rmerge_I_obs> <VRPTx:chi_squared>1.154</VRPTx:chi_squared> <VRPTx:number_obs>11791</VRPTx:number_obs> <VRPTx:percent_possible_obs>100.000</VRPTx:percent_possible_obs> </VRPTx:pdbx_diffrn_reflns_shell> <VRPTx:pdbx_diffrn_reflns_shell d_res_high="4.11" d_res_low="5.18" diffrn_id="1"> <VRPTx:Rmerge_I_obs>0.033</VRPTx:Rmerge_I_obs> <VRPTx:chi_squared>1.098</VRPTx:chi_squared> <VRPTx:number_obs>11717</VRPTx:number_obs> <VRPTx:percent_possible_obs>100.000</VRPTx:percent_possible_obs> </VRPTx:pdbx_diffrn_reflns_shell> <VRPTx:pdbx_diffrn_reflns_shell d_res_high="3.59" d_res_low="4.11" diffrn_id="1"> <VRPTx:Rmerge_I_obs>0.043</VRPTx:Rmerge_I_obs> <VRPTx:chi_squared>1.044</VRPTx:chi_squared> <VRPTx:number_obs>11792</VRPTx:number_obs> <VRPTx:percent_possible_obs>100.000</VRPTx:percent_possible_obs> </VRPTx:pdbx_diffrn_reflns_shell> <VRPTx:pdbx_diffrn_reflns_shell d_res_high="3.26" d_res_low="3.59" diffrn_id="1"> <VRPTx:Rmerge_I_obs>0.059</VRPTx:Rmerge_I_obs> <VRPTx:chi_squared>1.104</VRPTx:chi_squared> <VRPTx:number_obs>11718</VRPTx:number_obs> <VRPTx:percent_possible_obs>100.000</VRPTx:percent_possible_obs> </VRPTx:pdbx_diffrn_reflns_shell> <VRPTx:pdbx_diffrn_reflns_shell d_res_high="3.03" d_res_low="3.26" diffrn_id="1"> <VRPTx:Rmerge_I_obs>0.087</VRPTx:Rmerge_I_obs> <VRPTx:chi_squared>1.160</VRPTx:chi_squared> <VRPTx:number_obs>11753</VRPTx:number_obs> <VRPTx:percent_possible_obs>100.000</VRPTx:percent_possible_obs> </VRPTx:pdbx_diffrn_reflns_shell> <VRPTx:pdbx_diffrn_reflns_shell d_res_high="2.85" d_res_low="3.03" diffrn_id="1"> <VRPTx:Rmerge_I_obs>0.130</VRPTx:Rmerge_I_obs> <VRPTx:chi_squared>1.169</VRPTx:chi_squared> <VRPTx:number_obs>11811</VRPTx:number_obs> <VRPTx:percent_possible_obs>100.000</VRPTx:percent_possible_obs> </VRPTx:pdbx_diffrn_reflns_shell> <VRPTx:pdbx_diffrn_reflns_shell d_res_high="2.71" d_res_low="2.85" diffrn_id="1"> <VRPTx:Rmerge_I_obs>0.174</VRPTx:Rmerge_I_obs> <VRPTx:chi_squared>1.170</VRPTx:chi_squared> <VRPTx:number_obs>11752</VRPTx:number_obs> <VRPTx:percent_possible_obs>100.000</VRPTx:percent_possible_obs> </VRPTx:pdbx_diffrn_reflns_shell> <VRPTx:pdbx_diffrn_reflns_shell d_res_high="2.59" d_res_low="2.71" diffrn_id="1"> <VRPTx:Rmerge_I_obs>0.227</VRPTx:Rmerge_I_obs> <VRPTx:chi_squared>1.165</VRPTx:chi_squared> <VRPTx:number_obs>11767</VRPTx:number_obs> <VRPTx:percent_possible_obs>100.000</VRPTx:percent_possible_obs> </VRPTx:pdbx_diffrn_reflns_shell> </VRPTx:pdbx_diffrn_reflns_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_diffrn_reflns_shell.html.
XML Instance Representation
<...>
<VRPTx:pdbx_diffrn_reflns_shell
d_res_high=" xsd:decimal [1]"
d_res_low=" xsd:decimal [1]"
diffrn_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:Rmerge_I_obs> xsd:decimal </VRPTx:Rmerge_I_obs> [0..1]
<VRPTx:Rsym_value> xsd:decimal </VRPTx:Rsym_value> [0..1]
<VRPTx:chi_squared> xsd:decimal </VRPTx:chi_squared> [0..1]
<VRPTx:number_obs> xsd:int </VRPTx:number_obs> [0..1]
<VRPTx:percent_possible_obs> xsd:decimal </VRPTx:percent_possible_obs> [0..1]
<VRPTx:redundancy> xsd:decimal </VRPTx:redundancy> [0..1]
<VRPTx:rejects> xsd:int </VRPTx:rejects> [0..1]
End All
</VRPTx:pdbx_diffrn_reflns_shell>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_diffrn_reflns_shellType">
<xsd:sequence>
<xsd:element name="pdbx_diffrn_reflns_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Rmerge_I_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Rsym_value" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chi_squared" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_obs" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="percent_possible_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="redundancy" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rejects" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="d_res_high" type=" xsd:decimal " use="required"/>
<xsd:attribute name="d_res_low" type=" xsd:decimal " use="required"/>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_distant_solvent_atomsType

Super-types: None
Sub-types: None
Name pdbx_distant_solvent_atomsType
Abstract no
Documentation Data items in the PDBX_DISTANT_SOLVENT_ATOMS category list the solvent atoms remote from any macromolecule. Example 1 - <VRPTx:pdbx_distant_solvent_atomsCategory> <VRPTx:pdbx_distant_solvent_atoms id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>W</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>O</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>HOH</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>412</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:neighbor_ligand_distance xsi:nil="true" /> <VRPTx:neighbor_macromolecule_distance>7.3</VRPTx:neighbor_macromolecule_distance> </VRPTx:pdbx_distant_solvent_atoms> <VRPTx:pdbx_distant_solvent_atoms id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>W</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>O</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>HOH</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>413</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:neighbor_ligand_distance xsi:nil="true" /> <VRPTx:neighbor_macromolecule_distance>8.4</VRPTx:neighbor_macromolecule_distance> </VRPTx:pdbx_distant_solvent_atoms> <VRPTx:pdbx_distant_solvent_atoms id="3"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>W</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>O</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>HOH</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>414</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:neighbor_ligand_distance xsi:nil="true" /> <VRPTx:neighbor_macromolecule_distance>7.2</VRPTx:neighbor_macromolecule_distance> </VRPTx:pdbx_distant_solvent_atoms> <VRPTx:pdbx_distant_solvent_atoms id="4"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>W</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>O</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>HOH</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>415</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:neighbor_ligand_distance xsi:nil="true" /> <VRPTx:neighbor_macromolecule_distance>8.3</VRPTx:neighbor_macromolecule_distance> </VRPTx:pdbx_distant_solvent_atoms> </VRPTx:pdbx_distant_solvent_atomsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_distant_solvent_atoms.html.
XML Instance Representation
<...>
<VRPTx:pdbx_distant_solvent_atoms
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [0..1]
<VRPTx:label_atom_id> xsd:string </VRPTx:label_atom_id> [0..1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [0..1]
<VRPTx:label_seq_id> xsd:int </VRPTx:label_seq_id> [0..1]
<VRPTx:neighbor_ligand_distance
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:neighbor_ligand_distance>
<VRPTx:neighbor_macromolecule_distance
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:neighbor_macromolecule_distance>
End All
</VRPTx:pdbx_distant_solvent_atoms>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_distant_solvent_atomsType">
<xsd:sequence>
<xsd:element name="pdbx_distant_solvent_atoms" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="neighbor_ligand_distance" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="neighbor_macromolecule_distance" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_domainType

Super-types: None
Sub-types: None
Name pdbx_domainType
Abstract no
Documentation Data items in the PDBX_DOMAIN category record information about domain definitions. A domain need not correspond to a completely polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain. Example 1 - <VRPTx:pdbx_domainCategory> <VRPTx:pdbx_domain id="d1"> <VRPTx:details>Chains A, B</VRPTx:details> </VRPTx:pdbx_domain> <VRPTx:pdbx_domain id="d2"> <VRPTx:details>Asym_id D Residues 1-134</VRPTx:details> </VRPTx:pdbx_domain> </VRPTx:pdbx_domainCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_domain.html.
XML Instance Representation
<...>
<VRPTx:pdbx_domain
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
End All
</VRPTx:pdbx_domain>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_domainType">
<xsd:sequence>
<xsd:element name="pdbx_domain" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_domain_rangeType

Super-types: None
Sub-types: None
Name pdbx_domain_rangeType
Abstract no
Documentation Data items in the PDBX_DOMAIN_RANGE category identify the beginning and ending points of polypeptide chain segments that form all or part of a domain. Example 1 - <VRPTx:pdbx_domain_rangeCategory> <VRPTx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="A" beg_label_comp_id="PRO" beg_label_seq_id="1" domain_id="d1" end_label_alt_id="A" end_label_asym_id="A" end_label_comp_id="GLY" end_label_seq_id="29"></VRPTx:pdbx_domain_range> <VRPTx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="B" beg_label_comp_id="PRO" beg_label_seq_id="31" domain_id="d1" end_label_alt_id="A" end_label_asym_id="B" end_label_comp_id="GLY" end_label_seq_id="59"></VRPTx:pdbx_domain_range> <VRPTx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="C" beg_label_comp_id="PRO" beg_label_seq_id="61" domain_id="d1" end_label_alt_id="A" end_label_asym_id="B" end_label_comp_id="GLY" end_label_seq_id="89"></VRPTx:pdbx_domain_range> <VRPTx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="D" beg_label_comp_id="PRO" beg_label_seq_id="91" domain_id="d2" end_label_alt_id="A" end_label_asym_id="D" end_label_comp_id="GLY" end_label_seq_id="119"></VRPTx:pdbx_domain_range> <VRPTx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="E" beg_label_comp_id="PRO" beg_label_seq_id="121" domain_id="d2" end_label_alt_id="A" end_label_asym_id="E" end_label_comp_id="GLY" end_label_seq_id="149"></VRPTx:pdbx_domain_range> <VRPTx:pdbx_domain_range beg_label_alt_id="A" beg_label_asym_id="F" beg_label_comp_id="PRO" beg_label_seq_id="151" domain_id="d2" end_label_alt_id="A" end_label_asym_id="F" end_label_comp_id="GLY" end_label_seq_id="179"></VRPTx:pdbx_domain_range> </VRPTx:pdbx_domain_rangeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_domain_range.html.
XML Instance Representation
<...>
<VRPTx:pdbx_domain_range
beg_label_alt_id=" xsd:string [1]"
beg_label_asym_id=" xsd:string [1]"
beg_label_comp_id=" xsd:string [1]"
beg_label_seq_id=" xsd:int [1]"
domain_id=" xsd:string [1]"
end_label_alt_id=" xsd:string [1]"
end_label_asym_id=" xsd:string [1]"
end_label_comp_id=" xsd:string [1]"
end_label_seq_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:beg_auth_asym_id> xsd:string </VRPTx:beg_auth_asym_id> [0..1]
<VRPTx:beg_auth_comp_id> xsd:string </VRPTx:beg_auth_comp_id> [0..1]
<VRPTx:beg_auth_seq_id> xsd:string </VRPTx:beg_auth_seq_id> [0..1]
<VRPTx:end_auth_asym_id> xsd:string </VRPTx:end_auth_asym_id> [0..1]
<VRPTx:end_auth_comp_id> xsd:string </VRPTx:end_auth_comp_id> [0..1]
<VRPTx:end_auth_seq_id> xsd:string </VRPTx:end_auth_seq_id> [0..1]
End All
</VRPTx:pdbx_domain_range>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_domain_rangeType">
<xsd:sequence>
<xsd:element name="pdbx_domain_range" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="beg_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="beg_label_alt_id" type=" xsd:string " use="required"/>
<xsd:attribute name="beg_label_asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="beg_label_comp_id" type=" xsd:string " use="required"/>
<xsd:attribute name="beg_label_seq_id" type=" xsd:int " use="required"/>
<xsd:attribute name="domain_id" type=" xsd:string " use="required"/>
<xsd:attribute name="end_label_alt_id" type=" xsd:string " use="required"/>
<xsd:attribute name="end_label_asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="end_label_comp_id" type=" xsd:string " use="required"/>
<xsd:attribute name="end_label_seq_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_atom_inclusionType

Super-types: None
Sub-types: None
Name pdbx_em_atom_inclusionType
Abstract no
Documentation Data items in the category record fraction of atoms that are inside the surface at a given contour level. Ref: User guide to the wwPDB EM validation reports 9. Map-model fit 9.2 Atom inclusion Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_atom_inclusionCategory> <VRPTx:pdbx_em_atom_inclusion id="1"> <VRPTx:atom_inclusion_title>Fraction of model inside the map</VRPTx:atom_inclusion_title> <VRPTx:atom_type>all non-hydrogen atoms</VRPTx:atom_type> <VRPTx:contour_level_title>Contour level</VRPTx:contour_level_title> </VRPTx:pdbx_em_atom_inclusion> <VRPTx:pdbx_em_atom_inclusion id="2"> <VRPTx:atom_inclusion_title>Fraction of model inside the map</VRPTx:atom_inclusion_title> <VRPTx:atom_type>backbone atoms</VRPTx:atom_type> <VRPTx:contour_level_title>Contour level</VRPTx:contour_level_title> </VRPTx:pdbx_em_atom_inclusion> </VRPTx:pdbx_em_atom_inclusionCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_atom_inclusion
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:atom_inclusion_title> xsd:string </VRPTx:atom_inclusion_title> [1]
<VRPTx:atom_type> xsd:string (value comes from list: {'backbone atoms'|'all non-hydrogen atoms'}) </VRPTx:atom_type> [1]
<VRPTx:contour_level_title> xsd:string </VRPTx:contour_level_title> [1]
End All
</VRPTx:pdbx_em_atom_inclusion>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_atom_inclusionType">
<xsd:sequence>
<xsd:element name="pdbx_em_atom_inclusion" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="atom_inclusion_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="atom_type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="backbone atoms"/>
<xsd:enumeration value="all non-hydrogen atoms"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="contour_level_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_atom_inclusion_markerType

Super-types: None
Sub-types: None
Name pdbx_em_atom_inclusion_markerType
Abstract no
Documentation Data items in the category record atom inclusion plot. Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_atom_inclusion_markerCategory> <VRPTx:pdbx_em_atom_inclusion_marker ordinal="1" plot_id="1"> <VRPTx:atom_inclusion>1</VRPTx:atom_inclusion> <VRPTx:contour_level>-0.097199</VRPTx:contour_level> </VRPTx:pdbx_em_atom_inclusion_marker> <VRPTx:pdbx_em_atom_inclusion_marker ordinal="2" plot_id="1"> <VRPTx:atom_inclusion>1</VRPTx:atom_inclusion> <VRPTx:contour_level>-0.095008</VRPTx:contour_level> </VRPTx:pdbx_em_atom_inclusion_marker> <VRPTx:pdbx_em_atom_inclusion_marker ordinal="3" plot_id="1"> <VRPTx:atom_inclusion>1</VRPTx:atom_inclusion> <VRPTx:contour_level>-0.092817</VRPTx:contour_level> </VRPTx:pdbx_em_atom_inclusion_marker> <VRPTx:pdbx_em_atom_inclusion_marker ordinal="4" plot_id="1"> <VRPTx:atom_inclusion>1</VRPTx:atom_inclusion> <VRPTx:contour_level>-0.090626</VRPTx:contour_level> </VRPTx:pdbx_em_atom_inclusion_marker> <VRPTx:pdbx_em_atom_inclusion_marker ordinal="5" plot_id="1"> <VRPTx:atom_inclusion>1</VRPTx:atom_inclusion> <VRPTx:contour_level>-0.088435</VRPTx:contour_level> </VRPTx:pdbx_em_atom_inclusion_marker> </VRPTx:pdbx_em_atom_inclusion_markerCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_atom_inclusion_marker
ordinal=" xsd:int [1]"
plot_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:atom_inclusion> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:atom_inclusion> [1]
<VRPTx:contour_level> xsd:decimal </VRPTx:contour_level> [1]
End All
</VRPTx:pdbx_em_atom_inclusion_marker>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_atom_inclusion_markerType">
<xsd:sequence>
<xsd:element name="pdbx_em_atom_inclusion_marker" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="atom_inclusion" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="contour_level" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="plot_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_density_distributionType

Super-types: None
Sub-types: None
Name pdbx_em_density_distributionType
Abstract no
Documentation Data items in the category record map-value distribution of the primary EM volume. Ref: User guide to the wwPDB EM validation reports 7. Map analysis 7.1 Map value distribution Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_density_distributionCategory> <VRPTx:pdbx_em_density_distribution id="1"> <VRPTx:map_value_title>Map-value</VRPTx:map_value_title> <VRPTx:voxel_count_scale>log10</VRPTx:voxel_count_scale> <VRPTx:voxel_count_title>Number of voxels</VRPTx:voxel_count_title> </VRPTx:pdbx_em_density_distribution> </VRPTx:pdbx_em_density_distributionCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_density_distribution
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:map_value_title> xsd:string </VRPTx:map_value_title> [1]
<VRPTx:voxel_count_scale> xsd:string </VRPTx:voxel_count_scale> [0..1]
<VRPTx:voxel_count_title> xsd:string </VRPTx:voxel_count_title> [1]
End All
</VRPTx:pdbx_em_density_distribution>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_density_distributionType">
<xsd:sequence>
<xsd:element name="pdbx_em_density_distribution" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="map_value_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="voxel_count_scale" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="voxel_count_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_density_distribution_markerType

Super-types: None
Sub-types: None
Name pdbx_em_density_distribution_markerType
Abstract no
Documentation Data items in the category record map-value distribution plot of the primary EM volume. Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_density_distribution_markerCategory> <VRPTx:pdbx_em_density_distribution_marker ordinal="1" plot_id="1"> <VRPTx:map_value>-0.0971993208</VRPTx:map_value> <VRPTx:voxel_count>1.6812412374</VRPTx:voxel_count> </VRPTx:pdbx_em_density_distribution_marker> <VRPTx:pdbx_em_density_distribution_marker ordinal="2" plot_id="1"> <VRPTx:map_value>-0.0949910375</VRPTx:map_value> <VRPTx:voxel_count>0</VRPTx:voxel_count> </VRPTx:pdbx_em_density_distribution_marker> <VRPTx:pdbx_em_density_distribution_marker ordinal="3" plot_id="1"> <VRPTx:map_value>-0.0927827541</VRPTx:map_value> <VRPTx:voxel_count>1.3802112417</VRPTx:voxel_count> </VRPTx:pdbx_em_density_distribution_marker> <VRPTx:pdbx_em_density_distribution_marker ordinal="4" plot_id="1"> <VRPTx:map_value>-0.0905744708</VRPTx:map_value> <VRPTx:voxel_count>0</VRPTx:voxel_count> </VRPTx:pdbx_em_density_distribution_marker> <VRPTx:pdbx_em_density_distribution_marker ordinal="5" plot_id="1"> <VRPTx:map_value>-0.0883661875</VRPTx:map_value> <VRPTx:voxel_count>1.8573324964</VRPTx:voxel_count> </VRPTx:pdbx_em_density_distribution_marker> </VRPTx:pdbx_em_density_distribution_markerCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_density_distribution_marker
ordinal=" xsd:int [1]"
plot_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:map_value> xsd:double </VRPTx:map_value> [1]
<VRPTx:voxel_count> xsd:decimal </VRPTx:voxel_count> [1]
End All
</VRPTx:pdbx_em_density_distribution_marker>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_density_distribution_markerType">
<xsd:sequence>
<xsd:element name="pdbx_em_density_distribution_marker" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="map_value" type=" xsd:double " minOccurs="1" maxOccurs="1"/>
<xsd:element name="voxel_count" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="plot_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_fsc_curveType

Super-types: None
Sub-types: None
Name pdbx_em_fsc_curveType
Abstract no
Documentation Data items in the category record Fourier-Shell Correlation (FSC) curve. Ref: User guide to the wwPDB EM validation reports 8. FSC validation 8.1 Calculated FSC 8.2 Author provided FSC Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_fsc_curveCategory> <VRPTx:pdbx_em_fsc_curve id="1"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>calculated_fsc</VRPTx:title> </VRPTx:pdbx_em_fsc_curve> <VRPTx:pdbx_em_fsc_curve id="2"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>author_provided_fsc</VRPTx:title> </VRPTx:pdbx_em_fsc_curve> </VRPTx:pdbx_em_fsc_curveCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_fsc_curve
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:correlation_coef_title> xsd:string </VRPTx:correlation_coef_title> [1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
<VRPTx:spatial_frequency_title> xsd:string </VRPTx:spatial_frequency_title> [1]
<VRPTx:spatial_frequency_unit> xsd:string </VRPTx:spatial_frequency_unit> [1]
<VRPTx:title> xsd:string </VRPTx:title> [1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
End All
</VRPTx:pdbx_em_fsc_curve>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_fsc_curveType">
<xsd:sequence>
<xsd:element name="pdbx_em_fsc_curve" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="correlation_coef_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="spatial_frequency_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="spatial_frequency_unit" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_fsc_curve_markerType

Super-types: None
Sub-types: None
Name pdbx_em_fsc_curve_markerType
Abstract no
Documentation Data items in the category record row data to plot Fourier-Shell Correlation (FSC) curve. Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_fsc_curve_markerCategory> <VRPTx:pdbx_em_fsc_curve_marker ordinal="1" plot_id="1"> <VRPTx:correlation_coef>1</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_curve_marker> <VRPTx:pdbx_em_fsc_curve_marker ordinal="2" plot_id="1"> <VRPTx:correlation_coef>0.9999</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0.0046</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_curve_marker> <VRPTx:pdbx_em_fsc_curve_marker ordinal="3" plot_id="1"> <VRPTx:correlation_coef>1</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0.0091</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_curve_marker> <VRPTx:pdbx_em_fsc_curve_marker ordinal="4" plot_id="1"> <VRPTx:correlation_coef>1</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0.0137</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_curve_marker> <VRPTx:pdbx_em_fsc_curve_marker ordinal="5" plot_id="1"> <VRPTx:correlation_coef>0.9999</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0.0182</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_curve_marker> </VRPTx:pdbx_em_fsc_curve_markerCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_fsc_curve_marker
ordinal=" xsd:int [1]"
plot_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:correlation_coef> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:correlation_coef> [1]
<VRPTx:spatial_frequency> xsd:decimal (value >= 0.0) </VRPTx:spatial_frequency> [1]
End All
</VRPTx:pdbx_em_fsc_curve_marker>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_fsc_curve_markerType">
<xsd:sequence>
<xsd:element name="pdbx_em_fsc_curve_marker" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="correlation_coef" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="spatial_frequency" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="plot_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_fsc_cutoff_curveType

Super-types: None
Sub-types: None
Name pdbx_em_fsc_cutoff_curveType
Abstract no
Documentation Data items in the category record Fourier-Shell Correlation (FSC) cut-off curve that represents a given criterion. Ref: User guide to the wwPDB EM validation reports 8. FSC validation 8.1 Calculated FSC 8.2 Author provided FSC Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_fsc_cutoff_curveCategory> <VRPTx:pdbx_em_fsc_cutoff_curve id="1"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>calculated_fsc_one-bit</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="2"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>calculated_fsc_0.143</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="3"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>calculated_fsc_0.5</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="4"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>calculated_fsc_0.333</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="5"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>calculated_fsc_half-bit</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="6"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>calculated_fsc_3sigma</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="7"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>author_provided_fsc_3sigma</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="8"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>author_provided_fsc_one-bit</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="9"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>author_provided_fsc_0.143</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="10"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>author_provided_fsc_0.5</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="11"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>author_provided_fsc_0.333</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> <VRPTx:pdbx_em_fsc_cutoff_curve id="12"> <VRPTx:correlation_coef_title>Correlation coefficient</VRPTx:correlation_coef_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> <VRPTx:title>author_provided_fsc_half-bit</VRPTx:title> </VRPTx:pdbx_em_fsc_cutoff_curve> </VRPTx:pdbx_em_fsc_cutoff_curveCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_fsc_cutoff_curve
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:correlation_coef_title> xsd:string </VRPTx:correlation_coef_title> [1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
<VRPTx:spatial_frequency_title> xsd:string </VRPTx:spatial_frequency_title> [1]
<VRPTx:spatial_frequency_unit> xsd:string </VRPTx:spatial_frequency_unit> [1]
<VRPTx:target_name> xsd:string </VRPTx:target_name> [0..1]
<VRPTx:title> xsd:string </VRPTx:title> [1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
End All
</VRPTx:pdbx_em_fsc_cutoff_curve>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_fsc_cutoff_curveType">
<xsd:sequence>
<xsd:element name="pdbx_em_fsc_cutoff_curve" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="correlation_coef_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="spatial_frequency_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="spatial_frequency_unit" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="target_name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_fsc_cutoff_curve_markerType

Super-types: None
Sub-types: None
Name pdbx_em_fsc_cutoff_curve_markerType
Abstract no
Documentation Data items in the category record row data to plot Fourier-Shell Correlation (FSC) cut-off curve that represents a given criterion. Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory> <VRPTx:pdbx_em_fsc_cutoff_curve_marker ordinal="1" plot_id="1"> <VRPTx:correlation_coef>1</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_cutoff_curve_marker> <VRPTx:pdbx_em_fsc_cutoff_curve_marker ordinal="2" plot_id="1"> <VRPTx:correlation_coef>0.607</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0.0046</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_cutoff_curve_marker> <VRPTx:pdbx_em_fsc_cutoff_curve_marker ordinal="3" plot_id="1"> <VRPTx:correlation_coef>0.5135</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0.0091</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_cutoff_curve_marker> <VRPTx:pdbx_em_fsc_cutoff_curve_marker ordinal="4" plot_id="1"> <VRPTx:correlation_coef>0.4674</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0.0137</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_cutoff_curve_marker> <VRPTx:pdbx_em_fsc_cutoff_curve_marker ordinal="5" plot_id="1"> <VRPTx:correlation_coef>0.4401</VRPTx:correlation_coef> <VRPTx:spatial_frequency>0.0182</VRPTx:spatial_frequency> </VRPTx:pdbx_em_fsc_cutoff_curve_marker> </VRPTx:pdbx_em_fsc_cutoff_curve_markerCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_fsc_cutoff_curve_marker
ordinal=" xsd:int [1]"
plot_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:correlation_coef> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:correlation_coef> [1]
<VRPTx:spatial_frequency> xsd:decimal (value >= 0.0) </VRPTx:spatial_frequency> [0..1]
End All
</VRPTx:pdbx_em_fsc_cutoff_curve_marker>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_fsc_cutoff_curve_markerType">
<xsd:sequence>
<xsd:element name="pdbx_em_fsc_cutoff_curve_marker" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="correlation_coef" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="spatial_frequency" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="plot_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_fsc_resolutionType

Super-types: None
Sub-types: None
Name pdbx_em_fsc_resolutionType
Abstract no
Documentation Data items in the category record estimated global resolutions from Fourier-Shell Correlation (FSC) curve using various criteria for single-particle and subtomogram averaging methods. Ref: User guide to the wwPDB EM validation reports 8. FSC validation 8.1 Resolution estimate Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_fsc_resolutionCategory> <VRPTx:pdbx_em_fsc_resolution criterion="one-bit" source="calculated_fsc"> <VRPTx:correlation_coef>0.3396</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>1</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>1</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.69</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.3715</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="0.143" source="calculated_fsc"> <VRPTx:correlation_coef>0.143</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>1</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>2</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.38</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.4195</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="0.5" source="calculated_fsc"> <VRPTx:correlation_coef>0.5</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>1</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>3</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.79</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.3587</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="0.333" source="calculated_fsc"> <VRPTx:correlation_coef>0.333</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>1</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>4</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.65</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.3768</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="half-bit" source="calculated_fsc"> <VRPTx:correlation_coef>0.178</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>1</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>5</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.48</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.4039</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="3sigma" source="calculated_fsc"> <VRPTx:correlation_coef>0.0116</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>1</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>6</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.16</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.4636</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="3sigma" source="author_provided_fsc"> <VRPTx:correlation_coef>0.0108</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>2</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>7</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.01</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.498</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="one-bit" source="author_provided_fsc"> <VRPTx:correlation_coef>0.3387</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>2</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>8</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.32</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.4304</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="0.143" source="author_provided_fsc"> <VRPTx:correlation_coef>0.143</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>2</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>9</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.15</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.4648</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="0.5" source="author_provided_fsc"> <VRPTx:correlation_coef>0.5</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>2</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>10</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.48</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.4027</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="0.333" source="author_provided_fsc"> <VRPTx:correlation_coef>0.333</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>2</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>11</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.32</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.431</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> <VRPTx:pdbx_em_fsc_resolution criterion="half-bit" source="author_provided_fsc"> <VRPTx:correlation_coef>0.1772</VRPTx:correlation_coef> <VRPTx:fsc_curve_id>2</VRPTx:fsc_curve_id> <VRPTx:fsc_cutoff_curve_id>12</VRPTx:fsc_cutoff_curve_id> <VRPTx:resolution>2.16</VRPTx:resolution> <VRPTx:resolution_unit>A</VRPTx:resolution_unit> <VRPTx:spatial_frequency>0.4625</VRPTx:spatial_frequency> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_fsc_resolution> </VRPTx:pdbx_em_fsc_resolutionCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_fsc_resolution
criterion=" xsd:string [1]"
source=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:correlation_coef> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:correlation_coef> [0..1]
<VRPTx:fsc_curve_id> xsd:int </VRPTx:fsc_curve_id> [1]
<VRPTx:fsc_cutoff_curve_id> xsd:int </VRPTx:fsc_cutoff_curve_id> [1]
<VRPTx:resolution> xsd:decimal (value >= 0.0) </VRPTx:resolution> [0..1]
<VRPTx:resolution_unit> xsd:string </VRPTx:resolution_unit> [1]
<VRPTx:spatial_frequency> xsd:decimal (value >= 0.0) </VRPTx:spatial_frequency> [0..1]
<VRPTx:spatial_frequency_unit> xsd:string </VRPTx:spatial_frequency_unit> [1]
End All
</VRPTx:pdbx_em_fsc_resolution>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_fsc_resolutionType">
<xsd:sequence>
<xsd:element name="pdbx_em_fsc_resolution" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="correlation_coef" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="fsc_curve_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="fsc_cutoff_curve_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="resolution" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="resolution_unit" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="spatial_frequency" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="spatial_frequency_unit" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="criterion" type=" xsd:string " use="required"/>
<xsd:attribute name="source" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_rapsType

Super-types: None
Sub-types: None
Name pdbx_em_rapsType
Abstract no
Documentation Data items in the category record Rotationally Averaged Power Spectrum (RAPS) for the primary EM volume (map). The RAPS provides insight into the data processing steps leading to the map, in terms of: CTF correction, Temperature factor correction, Low and/or high-pass filtering, Masking artifacts. The RAPS is only generated for cubic volumes. Ref: User guide to the wwPDB EM validation reports 7. Map analysis 7.3 Rotationally averaged power spectrum Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_rapsCategory> <VRPTx:pdbx_em_raps id="1"> <VRPTx:power_scale>log10</VRPTx:power_scale> <VRPTx:power_title>Intensity</VRPTx:power_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_raps> </VRPTx:pdbx_em_rapsCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_raps
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:power_scale> xsd:string </VRPTx:power_scale> [0..1]
<VRPTx:power_title> xsd:string </VRPTx:power_title> [1]
<VRPTx:spatial_frequency_title> xsd:string </VRPTx:spatial_frequency_title> [1]
<VRPTx:spatial_frequency_unit> xsd:string </VRPTx:spatial_frequency_unit> [1]
End All
</VRPTx:pdbx_em_raps>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_rapsType">
<xsd:sequence>
<xsd:element name="pdbx_em_raps" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="power_scale" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="spatial_frequency_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="spatial_frequency_unit" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_raps_markerType

Super-types: None
Sub-types: None
Name pdbx_em_raps_markerType
Abstract no
Documentation Data items in the category record Rotationally Averaged Power Spectrum (RAPS) plot for the primary EM volume (map). Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_raps_markerCategory> <VRPTx:pdbx_em_raps_marker ordinal="1" plot_id="1"> <VRPTx:power>5.0361312138</VRPTx:power> <VRPTx:spatial_frequency>0</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raps_marker> <VRPTx:pdbx_em_raps_marker ordinal="2" plot_id="1"> <VRPTx:power>4.6874764273</VRPTx:power> <VRPTx:spatial_frequency>0.0045551653</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raps_marker> <VRPTx:pdbx_em_raps_marker ordinal="3" plot_id="1"> <VRPTx:power>4.0158584907</VRPTx:power> <VRPTx:spatial_frequency>0.0091103306</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raps_marker> <VRPTx:pdbx_em_raps_marker ordinal="4" plot_id="1"> <VRPTx:power>3.3080813094</VRPTx:power> <VRPTx:spatial_frequency>0.0136654959</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raps_marker> <VRPTx:pdbx_em_raps_marker ordinal="5" plot_id="1"> <VRPTx:power>3.3633413357</VRPTx:power> <VRPTx:spatial_frequency>0.0182206612</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raps_marker> </VRPTx:pdbx_em_raps_markerCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_raps_marker
ordinal=" xsd:int [1]"
plot_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:power> xsd:decimal </VRPTx:power> [1]
<VRPTx:spatial_frequency> xsd:decimal (value >= 0.0) </VRPTx:spatial_frequency> [1]
End All
</VRPTx:pdbx_em_raps_marker>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_raps_markerType">
<xsd:sequence>
<xsd:element name="pdbx_em_raps_marker" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="power" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="spatial_frequency" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="plot_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_raw_rapsType

Super-types: None
Sub-types: None
Name pdbx_em_raw_rapsType
Abstract no
Documentation Data items in the category record Rotationally Averaged Power Spectrum (RAPS) for raw EM volume (map). The RAPS provides insight into the data processing steps leading to the map, in terms of: CTF correction, Temperature factor correction, Low and/or high-pass filtering, Masking artifacts. The RAPS is only generated for cubic volumes. Ref: User guide to the wwPDB EM validation reports 7. Map analysis 7.3 Rotationally averaged power spectrum Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_raw_rapsCategory> <VRPTx:pdbx_em_raw_raps id="1"> <VRPTx:power_scale>log10</VRPTx:power_scale> <VRPTx:power_title>Intensity</VRPTx:power_title> <VRPTx:spatial_frequency_title>Spatial frequency</VRPTx:spatial_frequency_title> <VRPTx:spatial_frequency_unit>1/A</VRPTx:spatial_frequency_unit> </VRPTx:pdbx_em_raw_raps> </VRPTx:pdbx_em_raw_rapsCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_raw_raps
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:power_scale> xsd:string </VRPTx:power_scale> [0..1]
<VRPTx:power_title> xsd:string </VRPTx:power_title> [1]
<VRPTx:spatial_frequency_title> xsd:string </VRPTx:spatial_frequency_title> [1]
<VRPTx:spatial_frequency_unit> xsd:string </VRPTx:spatial_frequency_unit> [1]
End All
</VRPTx:pdbx_em_raw_raps>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_raw_rapsType">
<xsd:sequence>
<xsd:element name="pdbx_em_raw_raps" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="power_scale" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="spatial_frequency_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="spatial_frequency_unit" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_raw_raps_markerType

Super-types: None
Sub-types: None
Name pdbx_em_raw_raps_markerType
Abstract no
Documentation Data items in the category record Rotationally Averaged Power Spectrum (RAPS) plot for raw EM volume (map). Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_raw_raps_markerCategory> <VRPTx:pdbx_em_raw_raps_marker ordinal="1" plot_id="1"> <VRPTx:power>5.0361312138</VRPTx:power> <VRPTx:spatial_frequency>0</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raw_raps_marker> <VRPTx:pdbx_em_raw_raps_marker ordinal="2" plot_id="1"> <VRPTx:power>4.6874764273</VRPTx:power> <VRPTx:spatial_frequency>0.0045551653</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raw_raps_marker> <VRPTx:pdbx_em_raw_raps_marker ordinal="3" plot_id="1"> <VRPTx:power>4.0158584907</VRPTx:power> <VRPTx:spatial_frequency>0.0091103306</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raw_raps_marker> <VRPTx:pdbx_em_raw_raps_marker ordinal="4" plot_id="1"> <VRPTx:power>3.3080813094</VRPTx:power> <VRPTx:spatial_frequency>0.0136654959</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raw_raps_marker> <VRPTx:pdbx_em_raw_raps_marker ordinal="5" plot_id="1"> <VRPTx:power>3.3633413357</VRPTx:power> <VRPTx:spatial_frequency>0.0182206612</VRPTx:spatial_frequency> </VRPTx:pdbx_em_raw_raps_marker> </VRPTx:pdbx_em_raw_raps_markerCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_raw_raps_marker
ordinal=" xsd:int [1]"
plot_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:power> xsd:decimal </VRPTx:power> [1]
<VRPTx:spatial_frequency> xsd:decimal (value >= 0.0) </VRPTx:spatial_frequency> [1]
End All
</VRPTx:pdbx_em_raw_raps_marker>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_raw_raps_markerType">
<xsd:sequence>
<xsd:element name="pdbx_em_raw_raps_marker" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="power" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="spatial_frequency" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="plot_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_validate_map_modelType

Super-types: None
Sub-types: None
Name pdbx_em_validate_map_modelType
Abstract no
Documentation Data items in the category record EM map-model validation for each residue Ref: User guide to the wwPDB EM validation reports 9. Map-Model fit 9.3 Atom inclusion by residue
XML Instance Representation
<...>
<VRPTx:pdbx_em_validate_map_model
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:Q_score> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:Q_score> [0..1]
<VRPTx:atom_inclusion_all> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:atom_inclusion_all> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
End All
</VRPTx:pdbx_em_validate_map_model>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_validate_map_modelType">
<xsd:sequence>
<xsd:element name="pdbx_em_validate_map_model" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="Q_score" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="atom_inclusion_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_validate_map_model_entityType

Super-types: None
Sub-types: None
Name pdbx_em_validate_map_model_entityType
Abstract no
Documentation Data items in the category record EM map-model validation for each entity Ref: User guide to the wwPDB EM validation reports 9. Map-Model fit 9.2 Atom inclusion
XML Instance Representation
<...>
<VRPTx:pdbx_em_validate_map_model_entity
PDB_model_num=" xsd:int [1]"
label_asym_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:average_Q_score> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:average_Q_score> [0..1]
<VRPTx:average_atom_inclusion_all> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:average_atom_inclusion_all> [0..1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
End All
</VRPTx:pdbx_em_validate_map_model_entity>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_validate_map_model_entityType">
<xsd:sequence>
<xsd:element name="pdbx_em_validate_map_model_entity" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="average_Q_score" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="average_atom_inclusion_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="PDB_model_num" type=" xsd:int " use="required"/>
<xsd:attribute name="label_asym_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_validate_map_model_overallType

Super-types: None
Sub-types: None
Name pdbx_em_validate_map_model_overallType
Abstract no
Documentation Data items in the category record overall EM map-model validation of each entry. Ref: User guide to the wwPDB EM validation reports 7. Map analysis 7.2 Volume estimate by contour -> recommended_contour_level 9. Map-Model fit 9.2 Q-score mapped to coordinate model -> Q-score 9.4 Atom inclusion -> atom_inclusion_main, atom_inclusion_all
XML Instance Representation
<...>
<VRPTx:pdbx_em_validate_map_model_overall
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:Q_score> xsd:decimal </VRPTx:Q_score> [0..1]
<VRPTx:atom_inclusion_all> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:atom_inclusion_all> [0..1]
<VRPTx:atom_inclusion_main> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:atom_inclusion_main> [0..1]
<VRPTx:recommended_contour_level> xsd:decimal </VRPTx:recommended_contour_level> [1]
End All
</VRPTx:pdbx_em_validate_map_model_overall>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_validate_map_model_overallType">
<xsd:sequence>
<xsd:element name="pdbx_em_validate_map_model_overall" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Q_score" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="atom_inclusion_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="atom_inclusion_main" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="recommended_contour_level" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_volume_estimateType

Super-types: None
Sub-types: None
Name pdbx_em_volume_estimateType
Abstract no
Documentation Data items in the category record volume estimation of the primary EM volume. Ref: User guide to the wwPDB EM validation reports 7. Map analysis 7.2 Volume estimate by contour Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_volume_estimateCategory> <VRPTx:pdbx_em_volume_estimate id="1"> <VRPTx:contour_level_title>Contour level</VRPTx:contour_level_title> <VRPTx:enclosed_volume_title>Volume</VRPTx:enclosed_volume_title> <VRPTx:enclosed_volume_unit>nm3</VRPTx:enclosed_volume_unit> </VRPTx:pdbx_em_volume_estimate> </VRPTx:pdbx_em_volume_estimateCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_volume_estimate
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:contour_level_title> xsd:string </VRPTx:contour_level_title> [1]
<VRPTx:enclosed_volume_title> xsd:string </VRPTx:enclosed_volume_title> [1]
<VRPTx:enclosed_volume_unit> xsd:string </VRPTx:enclosed_volume_unit> [1]
End All
</VRPTx:pdbx_em_volume_estimate>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_volume_estimateType">
<xsd:sequence>
<xsd:element name="pdbx_em_volume_estimate" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="contour_level_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="enclosed_volume_title" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="enclosed_volume_unit" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_em_volume_estimate_markerType

Super-types: None
Sub-types: None
Name pdbx_em_volume_estimate_markerType
Abstract no
Documentation Data items in the category record volume estimation plot of the primary EM volume. Example 1 - based on PDB entry 6RJH. <VRPTx:pdbx_em_volume_estimate_markerCategory> <VRPTx:pdbx_em_volume_estimate_marker ordinal="1" plot_id="1"> <VRPTx:contour_level>-0.0971993208</VRPTx:contour_level> <VRPTx:enclosed_volume>10768.9715137</VRPTx:enclosed_volume> </VRPTx:pdbx_em_volume_estimate_marker> <VRPTx:pdbx_em_volume_estimate_marker ordinal="2" plot_id="1"> <VRPTx:contour_level>-0.0950082897</VRPTx:contour_level> <VRPTx:enclosed_volume>10768.9583621</VRPTx:enclosed_volume> </VRPTx:pdbx_em_volume_estimate_marker> <VRPTx:pdbx_em_volume_estimate_marker ordinal="3" plot_id="1"> <VRPTx:contour_level>-0.0928172586</VRPTx:contour_level> <VRPTx:enclosed_volume>10768.9583621</VRPTx:enclosed_volume> </VRPTx:pdbx_em_volume_estimate_marker> <VRPTx:pdbx_em_volume_estimate_marker ordinal="4" plot_id="1"> <VRPTx:contour_level>-0.0906262274</VRPTx:contour_level> <VRPTx:enclosed_volume>10768.9517863</VRPTx:enclosed_volume> </VRPTx:pdbx_em_volume_estimate_marker> <VRPTx:pdbx_em_volume_estimate_marker ordinal="5" plot_id="1"> <VRPTx:contour_level>-0.0884351963</VRPTx:contour_level> <VRPTx:enclosed_volume>10768.9517863</VRPTx:enclosed_volume> </VRPTx:pdbx_em_volume_estimate_marker> </VRPTx:pdbx_em_volume_estimate_markerCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_em_volume_estimate_marker
ordinal=" xsd:int [1]"
plot_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:contour_level> xsd:decimal </VRPTx:contour_level> [1]
<VRPTx:enclosed_volume> xsd:double </VRPTx:enclosed_volume> [1]
End All
</VRPTx:pdbx_em_volume_estimate_marker>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_em_volume_estimate_markerType">
<xsd:sequence>
<xsd:element name="pdbx_em_volume_estimate_marker" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="contour_level" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="enclosed_volume" type=" xsd:double " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="plot_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_entity_assemblyType

Super-types: None
Sub-types: None
Name pdbx_entity_assemblyType
Abstract no
Documentation The PDBX_ENTITY_ASSEMBLY category provides a chemical description of the biological assembly studied in terms of its constituent entities. A complex composed of one copy of entities 1 and 2. <VRPTx:pdbx_entity_assemblyCategory> <VRPTx:pdbx_entity_assembly entity_id="1" id="1"> <VRPTx:biol_id>1</VRPTx:biol_id> <VRPTx:num_copies>1</VRPTx:num_copies> </VRPTx:pdbx_entity_assembly> <VRPTx:pdbx_entity_assembly entity_id="2" id="1"> <VRPTx:biol_id>1</VRPTx:biol_id> <VRPTx:num_copies>1</VRPTx:num_copies> </VRPTx:pdbx_entity_assembly> </VRPTx:pdbx_entity_assemblyCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_assembly.html.
XML Instance Representation
<...>
<VRPTx:pdbx_entity_assembly
entity_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:biol_id> xsd:string </VRPTx:biol_id> [1]
<VRPTx:num_copies> xsd:int </VRPTx:num_copies> [1]
End All
</VRPTx:pdbx_entity_assembly>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_entity_assemblyType">
<xsd:sequence>
<xsd:element name="pdbx_entity_assembly" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="biol_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="num_copies" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_entity_branchType

Super-types: None
Sub-types: None
Name pdbx_entity_branchType
Abstract no
Documentation Data items in the PDBX_ENTITY_BRANCH category specify the list of branched entities and the type. Example 1 - <VRPTx:pdbx_entity_branchCategory> <VRPTx:pdbx_entity_branch entity_id="2"> <VRPTx:type>oligosaccharide</VRPTx:type> </VRPTx:pdbx_entity_branch> </VRPTx:pdbx_entity_branchCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch.html.
XML Instance Representation
<...>
<VRPTx:pdbx_entity_branch
entity_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:type> xsd:string (value comes from list: {'oligosaccharide'}) </VRPTx:type> [1]
End All
</VRPTx:pdbx_entity_branch>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_entity_branchType">
<xsd:sequence>
<xsd:element name="pdbx_entity_branch" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="oligosaccharide"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_entity_branch_descriptorType

Super-types: None
Sub-types: None
Name pdbx_entity_branch_descriptorType
Abstract no
Documentation Data items in the PDBX_ENTITY_BRANCH_DESCRIPTOR category provide string descriptors of entity chemical structure. Example 1 - <VRPTx:pdbx_entity_branch_descriptorCategory> <VRPTx:pdbx_entity_branch_descriptor ordinal="1"> <VRPTx:descriptor>[][Asn]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}</VRPTx:descriptor> <VRPTx:entity_id>1</VRPTx:entity_id> <VRPTx:program>PDB-CARE</VRPTx:program> <VRPTx:program_version>Beta</VRPTx:program_version> <VRPTx:type>LINUCS</VRPTx:type> </VRPTx:pdbx_entity_branch_descriptor> </VRPTx:pdbx_entity_branch_descriptorCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch_descriptor.html.
XML Instance Representation
<...>
<VRPTx:pdbx_entity_branch_descriptor
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:descriptor> xsd:string </VRPTx:descriptor> [1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
<VRPTx:program> xsd:string </VRPTx:program> [0..1]
<VRPTx:program_version> xsd:string </VRPTx:program_version> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'LINUCS'|'Glycam Condensed Sequence'|'Glycam Condensed Core Sequence'|'WURCS'}) </VRPTx:type> [1]
End All
</VRPTx:pdbx_entity_branch_descriptor>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_entity_branch_descriptorType">
<xsd:sequence>
<xsd:element name="pdbx_entity_branch_descriptor" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="descriptor" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="program" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="program_version" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="LINUCS"/>
<xsd:enumeration value="Glycam Condensed Sequence"/>
<xsd:enumeration value="Glycam Condensed Core Sequence"/>
<xsd:enumeration value="WURCS"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_entity_branch_linkType

Super-types: None
Sub-types: None
Name pdbx_entity_branch_linkType
Abstract no
Documentation Data items in the PDBX_ENTITY_BRANCH_LINK category give details about the linkages between components within a branched entity. Example 1 - base on PDB entry 2WMG <VRPTx:pdbx_entity_branch_linkCategory> <VRPTx:pdbx_entity_branch_link link_id="1"> <VRPTx:atom_id_1>O4</VRPTx:atom_id_1> <VRPTx:atom_id_2>C1</VRPTx:atom_id_2> <VRPTx:atom_stereo_config_2>R</VRPTx:atom_stereo_config_2> <VRPTx:comp_id_1>NAG</VRPTx:comp_id_1> <VRPTx:comp_id_2>GAL</VRPTx:comp_id_2> <VRPTx:entity_branch_list_num_1>1</VRPTx:entity_branch_list_num_1> <VRPTx:entity_branch_list_num_2>2</VRPTx:entity_branch_list_num_2> <VRPTx:entity_id>2</VRPTx:entity_id> <VRPTx:leaving_atom_id_1>HO4</VRPTx:leaving_atom_id_1> <VRPTx:leaving_atom_id_2>O1</VRPTx:leaving_atom_id_2> <VRPTx:value_order>sing</VRPTx:value_order> </VRPTx:pdbx_entity_branch_link> <VRPTx:pdbx_entity_branch_link link_id="2"> <VRPTx:atom_id_1>O2</VRPTx:atom_id_1> <VRPTx:atom_id_2>C1</VRPTx:atom_id_2> <VRPTx:atom_stereo_config_2>R</VRPTx:atom_stereo_config_2> <VRPTx:comp_id_1>GAL</VRPTx:comp_id_1> <VRPTx:comp_id_2>FUC</VRPTx:comp_id_2> <VRPTx:entity_branch_list_num_1>2</VRPTx:entity_branch_list_num_1> <VRPTx:entity_branch_list_num_2>3</VRPTx:entity_branch_list_num_2> <VRPTx:entity_id>2</VRPTx:entity_id> <VRPTx:leaving_atom_id_1>HO2</VRPTx:leaving_atom_id_1> <VRPTx:leaving_atom_id_2>O1</VRPTx:leaving_atom_id_2> <VRPTx:value_order>sing</VRPTx:value_order> </VRPTx:pdbx_entity_branch_link> <VRPTx:pdbx_entity_branch_link link_id="3"> <VRPTx:atom_id_1>O3</VRPTx:atom_id_1> <VRPTx:atom_id_2>C1</VRPTx:atom_id_2> <VRPTx:atom_stereo_config_2>R</VRPTx:atom_stereo_config_2> <VRPTx:comp_id_1>NAG</VRPTx:comp_id_1> <VRPTx:comp_id_2>FUC</VRPTx:comp_id_2> <VRPTx:entity_branch_list_num_1>1</VRPTx:entity_branch_list_num_1> <VRPTx:entity_branch_list_num_2>4</VRPTx:entity_branch_list_num_2> <VRPTx:entity_id>2</VRPTx:entity_id> <VRPTx:leaving_atom_id_1>HO3</VRPTx:leaving_atom_id_1> <VRPTx:leaving_atom_id_2>O1</VRPTx:leaving_atom_id_2> <VRPTx:value_order>sing</VRPTx:value_order> </VRPTx:pdbx_entity_branch_link> </VRPTx:pdbx_entity_branch_linkCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch_link.html.
XML Instance Representation
<...>
<VRPTx:pdbx_entity_branch_link
link_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:atom_id_1> xsd:string </VRPTx:atom_id_1> [1]
<VRPTx:atom_id_2> xsd:string </VRPTx:atom_id_2> [1]
<VRPTx:atom_stereo_config_1> xsd:string (value comes from list: {'R'|'S'|'N'}) </VRPTx:atom_stereo_config_1> [0..1]
<VRPTx:atom_stereo_config_2> xsd:string (value comes from list: {'R'|'S'|'N'}) </VRPTx:atom_stereo_config_2> [0..1]
<VRPTx:comp_id_1> xsd:string </VRPTx:comp_id_1> [1]
<VRPTx:comp_id_2> xsd:string </VRPTx:comp_id_2> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:entity_branch_list_num_1> xsd:int </VRPTx:entity_branch_list_num_1> [1]
<VRPTx:entity_branch_list_num_2> xsd:int </VRPTx:entity_branch_list_num_2> [1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
<VRPTx:leaving_atom_id_1> xsd:string </VRPTx:leaving_atom_id_1> [1]
<VRPTx:leaving_atom_id_2> xsd:string </VRPTx:leaving_atom_id_2> [1]
<VRPTx:value_order> xsd:string (value comes from list: {'sing'|'doub'|'trip'|'quad'|'arom'|'poly'|'delo'|'pi'}) </VRPTx:value_order> [0..1]
End All
</VRPTx:pdbx_entity_branch_link>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_entity_branch_linkType">
<xsd:sequence>
<xsd:element name="pdbx_entity_branch_link" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="atom_stereo_config_1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="R"/>
<xsd:enumeration value="S"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="atom_stereo_config_2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="R"/>
<xsd:enumeration value="S"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entity_branch_list_num_1" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="entity_branch_list_num_2" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="leaving_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="leaving_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="value_order" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="sing"/>
<xsd:enumeration value="doub"/>
<xsd:enumeration value="trip"/>
<xsd:enumeration value="quad"/>
<xsd:enumeration value="arom"/>
<xsd:enumeration value="poly"/>
<xsd:enumeration value="delo"/>
<xsd:enumeration value="pi"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="link_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_entity_branch_listType

Super-types: None
Sub-types: None
Name pdbx_entity_branch_listType
Abstract no
Documentation Data items in the PDBX_ENTITY_BRANCH_LIST category specify the list of monomers in a branched entity. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity. Example 1 - <VRPTx:pdbx_entity_branch_listCategory> <VRPTx:pdbx_entity_branch_list comp_id="NAG" entity_id="2" num="1"> <VRPTx:hetero>n</VRPTx:hetero> </VRPTx:pdbx_entity_branch_list> <VRPTx:pdbx_entity_branch_list comp_id="GAL" entity_id="2" num="2"> <VRPTx:hetero>n</VRPTx:hetero> </VRPTx:pdbx_entity_branch_list> <VRPTx:pdbx_entity_branch_list comp_id="FUC" entity_id="2" num="3"> <VRPTx:hetero>n</VRPTx:hetero> </VRPTx:pdbx_entity_branch_list> <VRPTx:pdbx_entity_branch_list comp_id="FUC" entity_id="2" num="4"> <VRPTx:hetero>n</VRPTx:hetero> </VRPTx:pdbx_entity_branch_list> </VRPTx:pdbx_entity_branch_listCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch_list.html.
XML Instance Representation
<...>
<VRPTx:pdbx_entity_branch_list
comp_id=" xsd:string [1]"
entity_id=" xsd:string [1]"
num=" xsd:int (value >= 1) [1]"> [0..*]
Start All [1]
<VRPTx:hetero> xsd:string (value comes from list: {'no'|'n'|'yes'|'y'}) </VRPTx:hetero> [0..1]
End All
</VRPTx:pdbx_entity_branch_list>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_entity_branch_listType">
<xsd:sequence>
<xsd:element name="pdbx_entity_branch_list" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="hetero" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="no"/>
<xsd:enumeration value="n"/>
<xsd:enumeration value="yes"/>
<xsd:enumeration value="y"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="comp_id" type=" xsd:string " use="required"/>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
<xsd:attribute name="num" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_entity_descriptorType

Super-types: None
Sub-types: None
Name pdbx_entity_descriptorType
Abstract no
Documentation Data items in the PDBX_ENTITY_DESCRIPTOR category provide string descriptors of entity chemical structure. Example 1 - <VRPTx:pdbx_entity_descriptorCategory> <VRPTx:pdbx_entity_descriptor ordinal="1"> <VRPTx:descriptor>[][Asn]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}</VRPTx:descriptor> <VRPTx:entity_id>1</VRPTx:entity_id> <VRPTx:program>PDB-CARE</VRPTx:program> <VRPTx:program_version>Beta</VRPTx:program_version> <VRPTx:type>LINUCS</VRPTx:type> </VRPTx:pdbx_entity_descriptor> </VRPTx:pdbx_entity_descriptorCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_entity_descriptor
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:descriptor> xsd:string </VRPTx:descriptor> [1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
<VRPTx:program> xsd:string </VRPTx:program> [0..1]
<VRPTx:program_version> xsd:string </VRPTx:program_version> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'LINUCS'|'Glycam Condensed Sequence'|'Glycam Condensed Core Sequence'}) </VRPTx:type> [1]
End All
</VRPTx:pdbx_entity_descriptor>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_entity_descriptorType">
<xsd:sequence>
<xsd:element name="pdbx_entity_descriptor" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="descriptor" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="program" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="program_version" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="LINUCS"/>
<xsd:enumeration value="Glycam Condensed Sequence"/>
<xsd:enumeration value="Glycam Condensed Core Sequence"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_entity_nonpolyType

Super-types: None
Sub-types: None
Name pdbx_entity_nonpolyType
Abstract no
Documentation The PDBX_ENTITY_NONPOLY category provides a mapping between entity and the nonpolymer component Example 1 - based on PDB entry 3LTQ <VRPTx:pdbx_entity_nonpolyCategory> <VRPTx:pdbx_entity_nonpoly entity_id="2"> <VRPTx:comp_id>TB</VRPTx:comp_id> <VRPTx:name>TERBIUM(III) ION</VRPTx:name> </VRPTx:pdbx_entity_nonpoly> <VRPTx:pdbx_entity_nonpoly entity_id="3"> <VRPTx:comp_id>ACT</VRPTx:comp_id> <VRPTx:name>ACETATE ION</VRPTx:name> </VRPTx:pdbx_entity_nonpoly> <VRPTx:pdbx_entity_nonpoly entity_id="4"> <VRPTx:comp_id>SO4</VRPTx:comp_id> <VRPTx:name>SULFATE ION</VRPTx:name> </VRPTx:pdbx_entity_nonpoly> <VRPTx:pdbx_entity_nonpoly entity_id="5"> <VRPTx:comp_id>HOH</VRPTx:comp_id> <VRPTx:name>water</VRPTx:name> </VRPTx:pdbx_entity_nonpoly> </VRPTx:pdbx_entity_nonpolyCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_nonpoly.html.
XML Instance Representation
<...>
<VRPTx:pdbx_entity_nonpoly
entity_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:comp_id> xsd:string </VRPTx:comp_id> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
End All
</VRPTx:pdbx_entity_nonpoly>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_entity_nonpolyType">
<xsd:sequence>
<xsd:element name="pdbx_entity_nonpoly" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_entity_poly_comp_link_listType

Super-types: None
Sub-types: None
Name pdbx_entity_poly_comp_link_listType
Abstract no
Documentation Data items in the PDBX_ENTITY_POLY_COMP_LINK_LIST category enumerate the linkages between components within the polymer entity. Example 1 - <VRPTx:pdbx_entity_poly_comp_link_listCategory> <VRPTx:pdbx_entity_poly_comp_link_list link_id="1"> <VRPTx:atom_id_1 xsi:nil="true" /> <VRPTx:atom_id_2 xsi:nil="true" /> <VRPTx:atom_stereo_config_1 xsi:nil="true" /> <VRPTx:atom_stereo_config_2 xsi:nil="true" /> <VRPTx:comp_id_1 xsi:nil="true" /> <VRPTx:comp_id_2 xsi:nil="true" /> <VRPTx:entity_comp_num_1>1</VRPTx:entity_comp_num_1> <VRPTx:entity_comp_num_2>2</VRPTx:entity_comp_num_2> <VRPTx:entity_id>1</VRPTx:entity_id> <VRPTx:leaving_atom_id_1 xsi:nil="true" /> <VRPTx:leaving_atom_id_2 xsi:nil="true" /> <VRPTx:value_order>sing</VRPTx:value_order> </VRPTx:pdbx_entity_poly_comp_link_list> </VRPTx:pdbx_entity_poly_comp_link_listCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_poly_comp_link_list.html.
XML Instance Representation
Schema Component Representation
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Complex Type: pdbx_entry_detailsType

Super-types: None
Sub-types: None
Name pdbx_entry_detailsType
Abstract no
Documentation Data items in the PDBX_ENTRY_DETAILS category provide additional details about this entry. Example 1 - <VRPTx:pdbx_entry_detailsCategory> <VRPTx:pdbx_entry_details entry_id="1ABC"> <VRPTx:nonpolymer_details>Inhibitor VX4A in this entry adopts a highly strained conformation about C32 inorder to fit into the cleft about the active site.</VRPTx:nonpolymer_details> </VRPTx:pdbx_entry_details> </VRPTx:pdbx_entry_detailsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entry_details.html.
XML Instance Representation
<...>
<VRPTx:pdbx_entry_details
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:compound_details> xsd:string </VRPTx:compound_details> [0..1]
<VRPTx:has_ligand_of_interest> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:has_ligand_of_interest> [0..1]
<VRPTx:nonpolymer_details> xsd:string </VRPTx:nonpolymer_details> [0..1]
<VRPTx:sequence_details> xsd:string </VRPTx:sequence_details> [0..1]
<VRPTx:source_details> xsd:string </VRPTx:source_details> [0..1]
End All
</VRPTx:pdbx_entry_details>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_entry_detailsType">
<xsd:sequence>
<xsd:element name="pdbx_entry_details" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="compound_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="has_ligand_of_interest" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nonpolymer_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sequence_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="source_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_helical_symmetryType

Super-types: None
Sub-types: None
Name pdbx_helical_symmetryType
Abstract no
Documentation Data items in the PDBX_HELICAL_SYMMETRY category record details about the helical symmetry group associated with this entry. Example 1 - <VRPTx:pdbx_helical_symmetryCategory> <VRPTx:pdbx_helical_symmetry entry_id="1ABC"> <VRPTx:circular_symmetry>1</VRPTx:circular_symmetry> <VRPTx:dyad_axis>no</VRPTx:dyad_axis> <VRPTx:n_subunits_divisor>1</VRPTx:n_subunits_divisor> <VRPTx:number_of_operations>35</VRPTx:number_of_operations> <VRPTx:rise_per_n_subunits>6.10</VRPTx:rise_per_n_subunits> <VRPTx:rotation_per_n_subunits>131.84</VRPTx:rotation_per_n_subunits> </VRPTx:pdbx_helical_symmetry> </VRPTx:pdbx_helical_symmetryCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_helical_symmetry.html.
XML Instance Representation
<...>
<VRPTx:pdbx_helical_symmetry
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:circular_symmetry> xsd:int (value >= 1) </VRPTx:circular_symmetry> [0..1]
<VRPTx:dyad_axis> xsd:string (value comes from list: {'no'|'yes'}) </VRPTx:dyad_axis> [0..1]
<VRPTx:n_subunits_divisor> xsd:int (value >= 1) </VRPTx:n_subunits_divisor> [0..1]
<VRPTx:number_of_operations> xsd:int (value >= 1) </VRPTx:number_of_operations> [0..1]
<VRPTx:rise_per_n_subunits
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:rise_per_n_subunits>
<VRPTx:rotation_per_n_subunits
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:rotation_per_n_subunits>
End All
</VRPTx:pdbx_helical_symmetry>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_helical_symmetryType">
<xsd:sequence>
<xsd:element name="pdbx_helical_symmetry" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="circular_symmetry" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="dyad_axis" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="no"/>
<xsd:enumeration value="yes"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="n_subunits_divisor" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_of_operations" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="rise_per_n_subunits" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="rotation_per_n_subunits" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_missing_nmr_star_itemType

Super-types: None
Sub-types: None
Name pdbx_missing_nmr_star_itemType
Abstract no
Documentation Items in the PDBX_MISSING_NMR_STAR_ITEM category provide information about required NMR-STAR V3 data items to parse assigned chemical shifts.
XML Instance Representation
<...>
<VRPTx:pdbx_missing_nmr_star_item
id=" xsd:int [1]"
list_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:description> xsd:string </VRPTx:description> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [1]
End All
</VRPTx:pdbx_missing_nmr_star_item>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_missing_nmr_star_itemType">
<xsd:sequence>
<xsd:element name="pdbx_missing_nmr_star_item" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="description" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
<xsd:attribute name="list_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_assigned_chem_shift_listType

Super-types: None
Sub-types: None
Name pdbx_nmr_assigned_chem_shift_listType
Abstract no
Documentation Items in the PDBX_NMR_ASSIGNED_CHEM_SHIFT_LIST category provide information about a list of reported assigned chemical shift values.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_assigned_chem_shift_list.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_assigned_chem_shift_list
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:chem_shift_13C_err> xsd:decimal </VRPTx:chem_shift_13C_err> [0..1]
<VRPTx:chem_shift_15N_err> xsd:decimal </VRPTx:chem_shift_15N_err> [0..1]
<VRPTx:chem_shift_19F_err> xsd:decimal </VRPTx:chem_shift_19F_err> [0..1]
<VRPTx:chem_shift_1H_err> xsd:decimal </VRPTx:chem_shift_1H_err> [0..1]
<VRPTx:chem_shift_2H_err> xsd:decimal </VRPTx:chem_shift_2H_err> [0..1]
<VRPTx:chem_shift_31P_err> xsd:decimal </VRPTx:chem_shift_31P_err> [0..1]
<VRPTx:data_file_name> xsd:string </VRPTx:data_file_name> [1]
<VRPTx:label> xsd:string </VRPTx:label> [0..1]
<VRPTx:nmr_star_consistency_flag> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:nmr_star_consistency_flag> [0..1]
<VRPTx:number_chem_shifts> xsd:int (value >= 0) </VRPTx:number_chem_shifts> [0..1]
<VRPTx:number_map_errors> xsd:int (value >= 0) </VRPTx:number_map_errors> [0..1]
<VRPTx:number_map_warnings> xsd:int (value >= 0) </VRPTx:number_map_warnings> [0..1]
<VRPTx:number_mapped_chem_shifts> xsd:int (value >= 0) </VRPTx:number_mapped_chem_shifts> [0..1]
<VRPTx:number_parsed_chem_shifts> xsd:int (value >= 0) </VRPTx:number_parsed_chem_shifts> [0..1]
<VRPTx:number_unparsed_chem_shifts> xsd:int (value >= 0) </VRPTx:number_unparsed_chem_shifts> [0..1]
End All
</VRPTx:pdbx_nmr_assigned_chem_shift_list>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_assigned_chem_shift_listType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_assigned_chem_shift_list" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="chem_shift_13C_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chem_shift_15N_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chem_shift_19F_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chem_shift_1H_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chem_shift_2H_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chem_shift_31P_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="data_file_name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="nmr_star_consistency_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_chem_shifts" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_map_errors" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_map_warnings" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_mapped_chem_shifts" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_parsed_chem_shifts" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_unparsed_chem_shifts" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_chem_shift_annotationType

Super-types: None
Sub-types: None
Name pdbx_nmr_chem_shift_annotationType
Abstract no
Documentation Items in the PDBX_NMR_CHEM_SHIFT_ANNOTATION category provide information about various derived values from assigned chemical shifts. e.g. random coil index.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_chem_shift_annotation
id=" xsd:int [1]"
list_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:random_coil_index> xsd:decimal </VRPTx:random_coil_index> [0..1]
End All
</VRPTx:pdbx_nmr_chem_shift_annotation>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_chem_shift_annotationType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_chem_shift_annotation" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="random_coil_index" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
<xsd:attribute name="list_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_chem_shift_completenessType

Super-types: None
Sub-types: None
Name pdbx_nmr_chem_shift_completenessType
Abstract no
Documentation Items in the PDBX_NMR_CHEM_SHIFT_COMPLETENESS category provide information about completeness of assigned chemical shifts.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_chem_shift_completeness
atom_group=" xsd:string [1]"
atom_type=" xsd:string [1]"
list_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:number_assigned_chem_shifts> xsd:int (value >= 0) </VRPTx:number_assigned_chem_shifts> [0..1]
<VRPTx:number_assigned_chem_shifts_well_formed> xsd:int (value >= 0) </VRPTx:number_assigned_chem_shifts_well_formed> [0..1]
<VRPTx:number_target_shifts> xsd:int (value >= 0) </VRPTx:number_target_shifts> [0..1]
<VRPTx:number_target_shifts_well_formed> xsd:int (value >= 0) </VRPTx:number_target_shifts_well_formed> [0..1]
<VRPTx:number_unassigned_chem_shifts> xsd:int (value >= 0) </VRPTx:number_unassigned_chem_shifts> [0..1]
<VRPTx:number_unassigned_chem_shifts_well_formed> xsd:int (value >= 0) </VRPTx:number_unassigned_chem_shifts_well_formed> [0..1]
End All
</VRPTx:pdbx_nmr_chem_shift_completeness>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_chem_shift_completenessType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_chem_shift_completeness" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="number_assigned_chem_shifts" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_assigned_chem_shifts_well_formed" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_target_shifts" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_target_shifts_well_formed" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_unassigned_chem_shifts" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_unassigned_chem_shifts_well_formed" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="atom_group" type=" xsd:string " use="required"/>
<xsd:attribute name="atom_type" type=" xsd:string " use="required"/>
<xsd:attribute name="list_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_chem_shift_re_offsetType

Super-types: None
Sub-types: None
Name pdbx_nmr_chem_shift_re_offsetType
Abstract no
Documentation Items in the PDBX_NMR_CHEM_SHIFT_RE_OFFSET category provide information about chemical shift reference correction based on assigned chemical shifts.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_chem_shift_re_offset
atom_type=" xsd:string [1]"
list_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:correction_val> xsd:decimal </VRPTx:correction_val> [0..1]
<VRPTx:correction_val_err> xsd:decimal </VRPTx:correction_val_err> [0..1]
<VRPTx:correction_val_esd> xsd:decimal </VRPTx:correction_val_esd> [0..1]
<VRPTx:number_chem_shifts> xsd:int (value >= 0) </VRPTx:number_chem_shifts> [0..1]
End All
</VRPTx:pdbx_nmr_chem_shift_re_offset>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_chem_shift_re_offsetType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_chem_shift_re_offset" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="correction_val" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correction_val_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correction_val_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_chem_shifts" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="atom_type" type=" xsd:string " use="required"/>
<xsd:attribute name="list_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_constraintsType

Super-types: None
Sub-types: None
Name pdbx_nmr_constraintsType
Abstract no
Documentation This section provides a tabulation of constraint data. This example uses the data from the MCP-1 structure determination. Remember this is a dimer so there are intersubunit constraints as well as intrasubunit constraints. <VRPTx:pdbx_nmr_constraintsCategory> <VRPTx:pdbx_nmr_constraints entry_id="1ABC"> <VRPTx:NOE_constraints_total>4458</VRPTx:NOE_constraints_total> <VRPTx:NOE_intraresidue_total_count>1144</VRPTx:NOE_intraresidue_total_count> <VRPTx:NOE_long_range_total_count>1356</VRPTx:NOE_long_range_total_count> <VRPTx:NOE_medium_range_total_count>1004</VRPTx:NOE_medium_range_total_count> <VRPTx:NOE_sequential_total_count>272</VRPTx:NOE_sequential_total_count> <VRPTx:protein_phi_angle_constraints_total_count>96</VRPTx:protein_phi_angle_constraints_total_count> </VRPTx:pdbx_nmr_constraints> </VRPTx:pdbx_nmr_constraintsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_constraints.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_constraints
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:NA_alpha-angle_constraints_total_count> xsd:int </VRPTx:NA_alpha-angle_constraints_total_count> [0..1]
<VRPTx:NA_beta-angle_constraints_total_count> xsd:int </VRPTx:NA_beta-angle_constraints_total_count> [0..1]
<VRPTx:NA_chi-angle_constraints_total_count> xsd:int </VRPTx:NA_chi-angle_constraints_total_count> [0..1]
<VRPTx:NA_delta-angle_constraints_total_count> xsd:int </VRPTx:NA_delta-angle_constraints_total_count> [0..1]
<VRPTx:NA_epsilon-angle_constraints_total_count> xsd:int </VRPTx:NA_epsilon-angle_constraints_total_count> [0..1]
<VRPTx:NA_gamma-angle_constraints_total_count> xsd:int </VRPTx:NA_gamma-angle_constraints_total_count> [0..1]
<VRPTx:NA_other-angle_constraints_total_count> xsd:int </VRPTx:NA_other-angle_constraints_total_count> [0..1]
<VRPTx:NA_sugar_pucker_constraints_total_count> xsd:int </VRPTx:NA_sugar_pucker_constraints_total_count> [0..1]
<VRPTx:NOE_constraints_total> xsd:int </VRPTx:NOE_constraints_total> [0..1]
<VRPTx:NOE_interentity_total_count> xsd:int </VRPTx:NOE_interentity_total_count> [0..1]
<VRPTx:NOE_interproton_distance_evaluation> xsd:string </VRPTx:NOE_interproton_distance_evaluation> [0..1]
<VRPTx:NOE_intraresidue_total_count> xsd:int </VRPTx:NOE_intraresidue_total_count> [0..1]
<VRPTx:NOE_long_range_total_count> xsd:int </VRPTx:NOE_long_range_total_count> [0..1]
<VRPTx:NOE_medium_range_total_count> xsd:int </VRPTx:NOE_medium_range_total_count> [0..1]
<VRPTx:NOE_motional_averaging_correction> xsd:string </VRPTx:NOE_motional_averaging_correction> [0..1]
<VRPTx:NOE_pseudoatom_corrections> xsd:string </VRPTx:NOE_pseudoatom_corrections> [0..1]
<VRPTx:NOE_sequential_total_count> xsd:int </VRPTx:NOE_sequential_total_count> [0..1]
<VRPTx:disulfide_bond_constraints_total_count> xsd:int </VRPTx:disulfide_bond_constraints_total_count> [0..1]
<VRPTx:hydrogen_bond_constraints_total_count> xsd:int </VRPTx:hydrogen_bond_constraints_total_count> [0..1]
<VRPTx:protein_chi_angle_constraints_total_count> xsd:int </VRPTx:protein_chi_angle_constraints_total_count> [0..1]
<VRPTx:protein_other_angle_constraints_total_count> xsd:int </VRPTx:protein_other_angle_constraints_total_count> [0..1]
<VRPTx:protein_phi_angle_constraints_total_count> xsd:int </VRPTx:protein_phi_angle_constraints_total_count> [0..1]
<VRPTx:protein_psi_angle_constraints_total_count> xsd:int </VRPTx:protein_psi_angle_constraints_total_count> [0..1]
End All
</VRPTx:pdbx_nmr_constraints>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_constraintsType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_constraints" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="NA_alpha-angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NA_beta-angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NA_chi-angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NA_delta-angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NA_epsilon-angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NA_gamma-angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NA_other-angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NA_sugar_pucker_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NOE_constraints_total" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NOE_interentity_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NOE_interproton_distance_evaluation" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NOE_intraresidue_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NOE_long_range_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NOE_medium_range_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NOE_motional_averaging_correction" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NOE_pseudoatom_corrections" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="NOE_sequential_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="disulfide_bond_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="hydrogen_bond_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="protein_chi_angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="protein_other_angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="protein_phi_angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="protein_psi_angle_constraints_total_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_detailsType

Super-types: None
Sub-types: None
Name pdbx_nmr_detailsType
Abstract no
Documentation Experimental details of the NMR study that have not been described elsewhere in this deposition.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_details.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_details
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:text> xsd:string </VRPTx:text> [0..1]
End All
</VRPTx:pdbx_nmr_details>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_detailsType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_details" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="text" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_dihedral_angle_violationType

Super-types: None
Sub-types: None
Name pdbx_nmr_dihedral_angle_violationType
Abstract no
Documentation Data items in the category record all dihedral angle restraint violations of the ensemble. Ref: User guide to the wwPDB NMR validation reports 10. Dihedral-angle violation analysis 10.5 All violated dihedral-angle restraints
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_dihedral_angle_violation
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:PDB_ins_code_3> xsd:string </VRPTx:PDB_ins_code_3> [0..1]
<VRPTx:PDB_ins_code_4> xsd:string </VRPTx:PDB_ins_code_4> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_atom_id_1> xsd:string </VRPTx:auth_atom_id_1> [1]
<VRPTx:auth_atom_id_2> xsd:string </VRPTx:auth_atom_id_2> [1]
<VRPTx:auth_atom_id_3> xsd:string </VRPTx:auth_atom_id_3> [1]
<VRPTx:auth_atom_id_4> xsd:string </VRPTx:auth_atom_id_4> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_comp_id_3> xsd:string </VRPTx:auth_comp_id_3> [1]
<VRPTx:auth_comp_id_4> xsd:string </VRPTx:auth_comp_id_4> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:auth_seq_id_3> xsd:string </VRPTx:auth_seq_id_3> [1]
<VRPTx:auth_seq_id_4> xsd:string </VRPTx:auth_seq_id_4> [1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
<VRPTx:label_alt_id_3> xsd:string </VRPTx:label_alt_id_3> [0..1]
<VRPTx:label_alt_id_4> xsd:string </VRPTx:label_alt_id_4> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [1]
<VRPTx:label_seq_id_1> xsd:string </VRPTx:label_seq_id_1> [1]
<VRPTx:label_seq_id_2> xsd:string </VRPTx:label_seq_id_2> [1]
<VRPTx:label_seq_id_3> xsd:string </VRPTx:label_seq_id_3> [1]
<VRPTx:label_seq_id_4> xsd:string </VRPTx:label_seq_id_4> [1]
<VRPTx:list_id> xsd:int </VRPTx:list_id> [1]
<VRPTx:restraint_id> xsd:int </VRPTx:restraint_id> [1]
<VRPTx:violation> xsd:decimal (value >= 0.0) </VRPTx:violation> [0..1]
End All
</VRPTx:pdbx_nmr_dihedral_angle_violation>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_dihedral_angle_violationType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_dihedral_angle_violation" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_3" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_4" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_4" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_4" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_4" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_3" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_4" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_4" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="list_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="restraint_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_dihedral_angle_violation_ensembleType

Super-types: None
Sub-types: None
Name pdbx_nmr_dihedral_angle_violation_ensembleType
Abstract no
Documentation Data items in the category record violations of dihedral angle restraints for each virtual ensemble alternating the size of an ensemble. Ref: User guide to the wwPDB NMR validation reports 10. Dihedral-angle violation analysis 10.3 Dihedral-angle violation statistics for the ensemble
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_dihedral_angle_violation_ensemble
fraction_ensemble_size=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:alpha_violations_count> xsd:int (value >= 0) </VRPTx:alpha_violations_count> [0..1]
<VRPTx:beta_violations_count> xsd:int (value >= 0) </VRPTx:beta_violations_count> [0..1]
<VRPTx:chi1_violations_count> xsd:int (value >= 0) </VRPTx:chi1_violations_count> [0..1]
<VRPTx:chi21_violations_count> xsd:int (value >= 0) </VRPTx:chi21_violations_count> [0..1]
<VRPTx:chi22_violations_count> xsd:int (value >= 0) </VRPTx:chi22_violations_count> [0..1]
<VRPTx:chi2_violations_count> xsd:int (value >= 0) </VRPTx:chi2_violations_count> [0..1]
<VRPTx:chi31_violations_count> xsd:int (value >= 0) </VRPTx:chi31_violations_count> [0..1]
<VRPTx:chi32_violations_count> xsd:int (value >= 0) </VRPTx:chi32_violations_count> [0..1]
<VRPTx:chi3_violations_count> xsd:int (value >= 0) </VRPTx:chi3_violations_count> [0..1]
<VRPTx:chi42_violations_count> xsd:int (value >= 0) </VRPTx:chi42_violations_count> [0..1]
<VRPTx:chi4_violations_count> xsd:int (value >= 0) </VRPTx:chi4_violations_count> [0..1]
<VRPTx:chi5_violations_count> xsd:int (value >= 0) </VRPTx:chi5_violations_count> [0..1]
<VRPTx:delta_violations_count> xsd:int (value >= 0) </VRPTx:delta_violations_count> [0..1]
<VRPTx:epsilon_violations_count> xsd:int (value >= 0) </VRPTx:epsilon_violations_count> [0..1]
<VRPTx:fraction_ensemble_percent> xsd:decimal </VRPTx:fraction_ensemble_percent> [1]
<VRPTx:gamma_violations_count> xsd:int (value >= 0) </VRPTx:gamma_violations_count> [0..1]
<VRPTx:nu0_violations_count> xsd:int (value >= 0) </VRPTx:nu0_violations_count> [0..1]
<VRPTx:nu1_violations_count> xsd:int (value >= 0) </VRPTx:nu1_violations_count> [0..1]
<VRPTx:nu2_violations_count> xsd:int (value >= 0) </VRPTx:nu2_violations_count> [0..1]
<VRPTx:nu3_violations_count> xsd:int (value >= 0) </VRPTx:nu3_violations_count> [0..1]
<VRPTx:nu4_violations_count> xsd:int (value >= 0) </VRPTx:nu4_violations_count> [0..1]
<VRPTx:omega_violations_count> xsd:int (value >= 0) </VRPTx:omega_violations_count> [0..1]
<VRPTx:phi_violations_count> xsd:int (value >= 0) </VRPTx:phi_violations_count> [0..1]
<VRPTx:psi_violations_count> xsd:int (value >= 0) </VRPTx:psi_violations_count> [0..1]
<VRPTx:violations_count> xsd:int (value >= 0) </VRPTx:violations_count> [0..1]
<VRPTx:zeta_violations_count> xsd:int (value >= 0) </VRPTx:zeta_violations_count> [0..1]
End All
</VRPTx:pdbx_nmr_dihedral_angle_violation_ensemble>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_dihedral_angle_violation_ensembleType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_dihedral_angle_violation_ensemble" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="alpha_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="beta_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi1_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi21_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi22_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi2_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi31_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi32_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi3_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi42_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi4_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi5_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="delta_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="epsilon_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="fraction_ensemble_percent" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="gamma_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu0_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu1_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu2_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu3_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu4_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="omega_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="phi_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="psi_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="zeta_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="fraction_ensemble_size" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
top

Complex Type: pdbx_nmr_dihedral_angle_violation_modelType

Super-types: None
Sub-types: None
Name pdbx_nmr_dihedral_angle_violation_modelType
Abstract no
Documentation Data items in the category record violations of dihedral angle restraints for each model. Ref: User guide to the wwPDB NMR validation reports 10. Dihedral-angle violation analysis 10.2 Dihedral-angle violation statistics for each model
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_dihedral_angle_violation_model
PDB_model_num=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:alpha_violations_count> xsd:int (value >= 0) </VRPTx:alpha_violations_count> [0..1]
<VRPTx:average_violation> xsd:decimal (value >= 0.0) </VRPTx:average_violation> [0..1]
<VRPTx:beta_violations_count> xsd:int (value >= 0) </VRPTx:beta_violations_count> [0..1]
<VRPTx:chi1_violations_count> xsd:int (value >= 0) </VRPTx:chi1_violations_count> [0..1]
<VRPTx:chi21_violations_count> xsd:int (value >= 0) </VRPTx:chi21_violations_count> [0..1]
<VRPTx:chi22_violations_count> xsd:int (value >= 0) </VRPTx:chi22_violations_count> [0..1]
<VRPTx:chi2_violations_count> xsd:int (value >= 0) </VRPTx:chi2_violations_count> [0..1]
<VRPTx:chi31_violations_count> xsd:int (value >= 0) </VRPTx:chi31_violations_count> [0..1]
<VRPTx:chi32_violations_count> xsd:int (value >= 0) </VRPTx:chi32_violations_count> [0..1]
<VRPTx:chi3_violations_count> xsd:int (value >= 0) </VRPTx:chi3_violations_count> [0..1]
<VRPTx:chi42_violations_count> xsd:int (value >= 0) </VRPTx:chi42_violations_count> [0..1]
<VRPTx:chi4_violations_count> xsd:int (value >= 0) </VRPTx:chi4_violations_count> [0..1]
<VRPTx:chi5_violations_count> xsd:int (value >= 0) </VRPTx:chi5_violations_count> [0..1]
<VRPTx:delta_violations_count> xsd:int (value >= 0) </VRPTx:delta_violations_count> [0..1]
<VRPTx:epsilon_violations_count> xsd:int (value >= 0) </VRPTx:epsilon_violations_count> [0..1]
<VRPTx:gamma_violations_count> xsd:int (value >= 0) </VRPTx:gamma_violations_count> [0..1]
<VRPTx:maximum_violation> xsd:decimal (value >= 0.0) </VRPTx:maximum_violation> [1]
<VRPTx:median_violation> xsd:decimal (value >= 0.0) </VRPTx:median_violation> [1]
<VRPTx:nu0_violations_count> xsd:int (value >= 0) </VRPTx:nu0_violations_count> [0..1]
<VRPTx:nu1_violations_count> xsd:int (value >= 0) </VRPTx:nu1_violations_count> [0..1]
<VRPTx:nu2_violations_count> xsd:int (value >= 0) </VRPTx:nu2_violations_count> [0..1]
<VRPTx:nu3_violations_count> xsd:int (value >= 0) </VRPTx:nu3_violations_count> [0..1]
<VRPTx:nu4_violations_count> xsd:int (value >= 0) </VRPTx:nu4_violations_count> [0..1]
<VRPTx:omega_violations_count> xsd:int (value >= 0) </VRPTx:omega_violations_count> [0..1]
<VRPTx:phi_violations_count> xsd:int (value >= 0) </VRPTx:phi_violations_count> [0..1]
<VRPTx:psi_violations_count> xsd:int (value >= 0) </VRPTx:psi_violations_count> [0..1]
<VRPTx:standard_deviation> xsd:decimal (value >= 0.0) </VRPTx:standard_deviation> [1]
<VRPTx:violations_count> xsd:int (value >= 0) </VRPTx:violations_count> [0..1]
<VRPTx:zeta_violations_count> xsd:int (value >= 0) </VRPTx:zeta_violations_count> [0..1]
End All
</VRPTx:pdbx_nmr_dihedral_angle_violation_model>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_dihedral_angle_violation_modelType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_dihedral_angle_violation_model" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="alpha_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="average_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="beta_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi1_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi21_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi22_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi2_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi31_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi32_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi3_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi42_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi4_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="chi5_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="delta_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="epsilon_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="gamma_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="maximum_violation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="median_violation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu0_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu1_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu2_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu3_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="nu4_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="omega_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="phi_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="psi_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="standard_deviation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="zeta_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="PDB_model_num" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_dihedral_angle_violation_pluralType

Super-types: None
Sub-types: None
Name pdbx_nmr_dihedral_angle_violation_pluralType
Abstract no
Documentation Data items in the category record potentially severe violations of dihedral angle restraints, which occurred in multiple coordinate models of the ensemble. Ref: User guide to the wwPDB NMR validation reports 10. Dihedral-angle violation analysis 10.4 Most violated dihedral angle restraints in the ensemble
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_dihedral_angle_violation_plural
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:PDB_ins_code_3> xsd:string </VRPTx:PDB_ins_code_3> [0..1]
<VRPTx:PDB_ins_code_4> xsd:string </VRPTx:PDB_ins_code_4> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_atom_id_1> xsd:string </VRPTx:auth_atom_id_1> [1]
<VRPTx:auth_atom_id_2> xsd:string </VRPTx:auth_atom_id_2> [1]
<VRPTx:auth_atom_id_3> xsd:string </VRPTx:auth_atom_id_3> [1]
<VRPTx:auth_atom_id_4> xsd:string </VRPTx:auth_atom_id_4> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_comp_id_3> xsd:string </VRPTx:auth_comp_id_3> [1]
<VRPTx:auth_comp_id_4> xsd:string </VRPTx:auth_comp_id_4> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:auth_seq_id_3> xsd:string </VRPTx:auth_seq_id_3> [1]
<VRPTx:auth_seq_id_4> xsd:string </VRPTx:auth_seq_id_4> [1]
<VRPTx:average_violation> xsd:decimal (value >= 0.0) </VRPTx:average_violation> [0..1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
<VRPTx:label_alt_id_3> xsd:string </VRPTx:label_alt_id_3> [0..1]
<VRPTx:label_alt_id_4> xsd:string </VRPTx:label_alt_id_4> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [1]
<VRPTx:label_seq_id_1> xsd:string </VRPTx:label_seq_id_1> [1]
<VRPTx:label_seq_id_2> xsd:string </VRPTx:label_seq_id_2> [1]
<VRPTx:label_seq_id_3> xsd:string </VRPTx:label_seq_id_3> [1]
<VRPTx:label_seq_id_4> xsd:string </VRPTx:label_seq_id_4> [1]
<VRPTx:list_id> xsd:int </VRPTx:list_id> [1]
<VRPTx:median_violation> xsd:decimal (value >= 0.0) </VRPTx:median_violation> [1]
<VRPTx:restraint_id> xsd:int </VRPTx:restraint_id> [1]
<VRPTx:standard_deviation> xsd:decimal (value >= 0.0) </VRPTx:standard_deviation> [1]
<VRPTx:violation_models_count> xsd:int (value >= 2) </VRPTx:violation_models_count> [0..1]
End All
</VRPTx:pdbx_nmr_dihedral_angle_violation_plural>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_dihedral_angle_violation_pluralType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_dihedral_angle_violation_plural" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_3" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_4" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_4" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_4" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_4" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="average_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_3" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_4" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_4" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="list_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="median_violation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="restraint_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="standard_deviation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="violation_models_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="2"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_dihedral_angle_violation_summaryType

Super-types: None
Sub-types: None
Name pdbx_nmr_dihedral_angle_violation_summaryType
Abstract no
Documentation Data items in the category record violations of dihedral angle restraints. Ref: User guide to the wwPDB NMR validation reports 10. Dihedral-angle violation analysis 10.1 Summary of dihedral-angle violations
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_dihedral_angle_violation_summary
type=" xsd:string (value comes from list: {'phi'|'psi'|'omega'|'chi1'|'chi2'|'chi3'|'chi4'|'chi5'|'alpha'|'beta'|'gamma'|'delta'|'epsilon'|'zeta'|'nu0'|'nu1'|'nu2'|'nu3'|'nu4'|'chi21'|'chi22'|'chi31'|'chi32'|'chi42'|'all'}) [1]"> [0..*]
Start All [1]
<VRPTx:consistent_violations_count> xsd:int (value >= 0) </VRPTx:consistent_violations_count> [1]
<VRPTx:consistent_violations_percent> xsd:decimal </VRPTx:consistent_violations_percent> [0..1]
<VRPTx:consistent_violations_percent_type> xsd:decimal </VRPTx:consistent_violations_percent_type> [0..1]
<VRPTx:restraints_count> xsd:int (value >= 0) </VRPTx:restraints_count> [1]
<VRPTx:restraints_percent> xsd:decimal </VRPTx:restraints_percent> [0..1]
<VRPTx:violations_count> xsd:int (value >= 0) </VRPTx:violations_count> [1]
<VRPTx:violations_percent> xsd:decimal </VRPTx:violations_percent> [0..1]
<VRPTx:violations_percent_type> xsd:decimal </VRPTx:violations_percent_type> [0..1]
End All
</VRPTx:pdbx_nmr_dihedral_angle_violation_summary>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_dihedral_angle_violation_summaryType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_dihedral_angle_violation_summary" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="consistent_violations_count" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="consistent_violations_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="consistent_violations_percent_type" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="restraints_count" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="restraints_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="violations_count" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="violations_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="violations_percent_type" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="phi"/>
<xsd:enumeration value="psi"/>
<xsd:enumeration value="omega"/>
<xsd:enumeration value="chi1"/>
<xsd:enumeration value="chi2"/>
<xsd:enumeration value="chi3"/>
<xsd:enumeration value="chi4"/>
<xsd:enumeration value="chi5"/>
<xsd:enumeration value="alpha"/>
<xsd:enumeration value="beta"/>
<xsd:enumeration value="gamma"/>
<xsd:enumeration value="delta"/>
<xsd:enumeration value="epsilon"/>
<xsd:enumeration value="zeta"/>
<xsd:enumeration value="nu0"/>
<xsd:enumeration value="nu1"/>
<xsd:enumeration value="nu2"/>
<xsd:enumeration value="nu3"/>
<xsd:enumeration value="nu4"/>
<xsd:enumeration value="chi21"/>
<xsd:enumeration value="chi22"/>
<xsd:enumeration value="chi31"/>
<xsd:enumeration value="chi32"/>
<xsd:enumeration value="chi42"/>
<xsd:enumeration value="all"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_distance_violationType

Super-types: None
Sub-types: None
Name pdbx_nmr_distance_violationType
Abstract no
Documentation Data items in the category record all distance restraint violations of the ensemble. Ref: User guide to the wwPDB NMR validation reports 9. Distance violation analysis 9.5 All violated distance restraints
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_distance_violation
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id_1> xsd:string </VRPTx:auth_asym_id_1> [1]
<VRPTx:auth_asym_id_2> xsd:string </VRPTx:auth_asym_id_2> [1]
<VRPTx:auth_atom_id_1> xsd:string </VRPTx:auth_atom_id_1> [1]
<VRPTx:auth_atom_id_2> xsd:string </VRPTx:auth_atom_id_2> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:entity_id_1> xsd:string </VRPTx:entity_id_1> [1]
<VRPTx:entity_id_2> xsd:string </VRPTx:entity_id_2> [1]
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
<VRPTx:label_asym_id_1> xsd:string </VRPTx:label_asym_id_1> [1]
<VRPTx:label_asym_id_2> xsd:string </VRPTx:label_asym_id_2> [1]
<VRPTx:label_seq_id_1> xsd:string </VRPTx:label_seq_id_1> [1]
<VRPTx:label_seq_id_2> xsd:string </VRPTx:label_seq_id_2> [1]
<VRPTx:list_id> xsd:int </VRPTx:list_id> [1]
<VRPTx:restraint_id> xsd:int </VRPTx:restraint_id> [1]
<VRPTx:violation> xsd:decimal (value >= 0.0) </VRPTx:violation> [0..1]
End All
</VRPTx:pdbx_nmr_distance_violation>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_distance_violationType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_distance_violation" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="entity_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="entity_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="list_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="restraint_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_distance_violation_ensembleType

Super-types: None
Sub-types: None
Name pdbx_nmr_distance_violation_ensembleType
Abstract no
Documentation Data items in the category record violations of distance restraints for each virtual ensemble alternating the size of an ensemble. Ref: User guide to the wwPDB NMR validation reports 9. Distance violation analysis 9.3 Distance violation statistics for the ensemble
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_distance_violation_ensemble
fraction_ensemble_size=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:fraction_ensemble_percent> xsd:decimal </VRPTx:fraction_ensemble_percent> [1]
<VRPTx:interchain_violations_count> xsd:int (value >= 0) </VRPTx:interchain_violations_count> [0..1]
<VRPTx:intraresidue_violations_count> xsd:int (value >= 0) </VRPTx:intraresidue_violations_count> [0..1]
<VRPTx:long_range_violations_count> xsd:int (value >= 0) </VRPTx:long_range_violations_count> [0..1]
<VRPTx:medium_range_violations_count> xsd:int (value >= 0) </VRPTx:medium_range_violations_count> [0..1]
<VRPTx:sequential_violations_count> xsd:int (value >= 0) </VRPTx:sequential_violations_count> [0..1]
<VRPTx:violations_count> xsd:int (value >= 0) </VRPTx:violations_count> [0..1]
End All
</VRPTx:pdbx_nmr_distance_violation_ensemble>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_distance_violation_ensembleType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_distance_violation_ensemble" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="fraction_ensemble_percent" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="interchain_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="intraresidue_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="long_range_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="medium_range_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="sequential_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="fraction_ensemble_size" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_distance_violation_modelType

Super-types: None
Sub-types: None
Name pdbx_nmr_distance_violation_modelType
Abstract no
Documentation Data items in the category record violations of distance restraints for each model. Ref: User guide to the wwPDB NMR validation reports 9. Distance violation analysis 9.2 Distance violation statistics for each model
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_distance_violation_model
PDB_model_num=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:average_violation> xsd:decimal (value >= 0.0) </VRPTx:average_violation> [0..1]
<VRPTx:interchain_violations_count> xsd:int (value >= 0) </VRPTx:interchain_violations_count> [0..1]
<VRPTx:intraresidue_violations_count> xsd:int (value >= 0) </VRPTx:intraresidue_violations_count> [0..1]
<VRPTx:long_range_violations_count> xsd:int (value >= 0) </VRPTx:long_range_violations_count> [0..1]
<VRPTx:maximum_violation> xsd:decimal (value >= 0.0) </VRPTx:maximum_violation> [1]
<VRPTx:median_violation> xsd:decimal (value >= 0.0) </VRPTx:median_violation> [1]
<VRPTx:medium_range_violations_count> xsd:int (value >= 0) </VRPTx:medium_range_violations_count> [0..1]
<VRPTx:sequential_violations_count> xsd:int (value >= 0) </VRPTx:sequential_violations_count> [0..1]
<VRPTx:standard_deviation> xsd:decimal (value >= 0.0) </VRPTx:standard_deviation> [1]
<VRPTx:violations_count> xsd:int (value >= 0) </VRPTx:violations_count> [0..1]
End All
</VRPTx:pdbx_nmr_distance_violation_model>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_distance_violation_modelType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_distance_violation_model" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="average_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="interchain_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="intraresidue_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="long_range_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="maximum_violation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="median_violation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="medium_range_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="sequential_violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="standard_deviation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="violations_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="PDB_model_num" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_distance_violation_pluralType

Super-types: None
Sub-types: None
Name pdbx_nmr_distance_violation_pluralType
Abstract no
Documentation Data items in the category record potentially severe violations of distance restraints, which occurred in multiple coordinate models of the ensemble. Ref: User guide to the wwPDB NMR validation reports 9. Distance violation analysis 9.4 Most violated distance restraints in the ensemble
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_distance_violation_plural
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:auth_asym_id_1> xsd:string </VRPTx:auth_asym_id_1> [1]
<VRPTx:auth_asym_id_2> xsd:string </VRPTx:auth_asym_id_2> [1]
<VRPTx:auth_atom_id_1> xsd:string </VRPTx:auth_atom_id_1> [1]
<VRPTx:auth_atom_id_2> xsd:string </VRPTx:auth_atom_id_2> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:average_violation> xsd:decimal (value >= 0.0) </VRPTx:average_violation> [0..1]
<VRPTx:entity_id_1> xsd:string </VRPTx:entity_id_1> [1]
<VRPTx:entity_id_2> xsd:string </VRPTx:entity_id_2> [1]
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
<VRPTx:label_asym_id_1> xsd:string </VRPTx:label_asym_id_1> [1]
<VRPTx:label_asym_id_2> xsd:string </VRPTx:label_asym_id_2> [1]
<VRPTx:label_seq_id_1> xsd:string </VRPTx:label_seq_id_1> [1]
<VRPTx:label_seq_id_2> xsd:string </VRPTx:label_seq_id_2> [1]
<VRPTx:list_id> xsd:int </VRPTx:list_id> [1]
<VRPTx:median_violation> xsd:decimal (value >= 0.0) </VRPTx:median_violation> [1]
<VRPTx:restraint_id> xsd:int </VRPTx:restraint_id> [1]
<VRPTx:standard_deviation> xsd:decimal (value >= 0.0) </VRPTx:standard_deviation> [1]
<VRPTx:violation_models_count> xsd:int (value >= 2) </VRPTx:violation_models_count> [0..1]
End All
</VRPTx:pdbx_nmr_distance_violation_plural>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_distance_violation_pluralType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_distance_violation_plural" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="average_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="entity_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="entity_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="list_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="median_violation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="restraint_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="standard_deviation" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="violation_models_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="2"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_distance_violation_summaryType

Super-types: None
Sub-types: None
Name pdbx_nmr_distance_violation_summaryType
Abstract no
Documentation Data items in the category record violations of distance restraints. Ref: User guide to the wwPDB NMR validation reports 9. Distance violation analysis 9.1 Summary of distance violations
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_distance_violation_summary
subtype=" xsd:string (value comes from list: {'backbone_backbone'|'distance restraints between two backbone atoms'|'backbone_sidechain'|'distance restraints between backbone atom and side chaini atom'|'sidechain_sidechain'|'distance restraints between two side chain atoms'|'all'|'all distance restraints without backbone/side chain classification'}) [1]"
type=" xsd:string (value comes from list: {'intraresidue'|'sequential'|'medium_range'|'long_range'|'interchain'|'hydrogen_bond'|'disulfide_bond'|'all'}) [1]"> [0..*]
Start All [1]
<VRPTx:consistent_violations_count> xsd:int (value >= 0) </VRPTx:consistent_violations_count> [1]
<VRPTx:consistent_violations_percent> xsd:decimal </VRPTx:consistent_violations_percent> [0..1]
<VRPTx:consistent_violations_percent_type> xsd:decimal </VRPTx:consistent_violations_percent_type> [0..1]
<VRPTx:restraints_count> xsd:int (value >= 0) </VRPTx:restraints_count> [1]
<VRPTx:restraints_percent> xsd:decimal </VRPTx:restraints_percent> [0..1]
<VRPTx:violations_count> xsd:int (value >= 0) </VRPTx:violations_count> [1]
<VRPTx:violations_percent> xsd:decimal </VRPTx:violations_percent> [0..1]
<VRPTx:violations_percent_type> xsd:decimal </VRPTx:violations_percent_type> [0..1]
End All
</VRPTx:pdbx_nmr_distance_violation_summary>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_distance_violation_summaryType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_distance_violation_summary" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="consistent_violations_count" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="consistent_violations_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="consistent_violations_percent_type" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="restraints_count" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="restraints_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="violations_count" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="violations_percent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="violations_percent_type" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="subtype" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="backbone_backbone"/>
<xsd:enumeration value="distance restraints between two backbone atoms"/>
<xsd:enumeration value="backbone_sidechain"/>
<xsd:enumeration value="distance restraints between backbone atom and side chaini atom"/>
<xsd:enumeration value="sidechain_sidechain"/>
<xsd:enumeration value="distance restraints between two side chain atoms"/>
<xsd:enumeration value="all"/>
<xsd:enumeration value="all distance restraints without backbone/side chain classification"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="intraresidue"/>
<xsd:enumeration value="sequential"/>
<xsd:enumeration value="medium_range"/>
<xsd:enumeration value="long_range"/>
<xsd:enumeration value="interchain"/>
<xsd:enumeration value="hydrogen_bond"/>
<xsd:enumeration value="disulfide_bond"/>
<xsd:enumeration value="all"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_ensembleType

Super-types: None
Sub-types: None
Name pdbx_nmr_ensembleType
Abstract no
Documentation This category contains the information that describes the ensemble of deposited structures. If only an average structure has been deposited skip this section. This example uses the data from the MCP-1 study. <VRPTx:pdbx_nmr_ensembleCategory> <VRPTx:pdbx_nmr_ensemble entry_id="1ABC"> <VRPTx:conformer_selection_criteria>structures with the least restraint violations</VRPTx:conformer_selection_criteria> <VRPTx:conformers_calculated_total_number>40</VRPTx:conformers_calculated_total_number> <VRPTx:conformers_submitted_total_number>20</VRPTx:conformers_submitted_total_number> <VRPTx:representative_conformer>1</VRPTx:representative_conformer> </VRPTx:pdbx_nmr_ensemble> </VRPTx:pdbx_nmr_ensembleCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_ensemble.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_ensemble
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:atom_consistency_flag> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:atom_consistency_flag> [0..1]
<VRPTx:average_constraint_violations_per_residue> xsd:int </VRPTx:average_constraint_violations_per_residue> [0..1]
<VRPTx:average_constraints_per_residue> xsd:int </VRPTx:average_constraints_per_residue> [0..1]
<VRPTx:average_distance_constraint_violation
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:average_distance_constraint_violation>
<VRPTx:average_torsion_angle_constraint_violation
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:average_torsion_angle_constraint_violation>
<VRPTx:conformer_selection_criteria> xsd:string </VRPTx:conformer_selection_criteria> [0..1]
<VRPTx:conformers_calculated_total_number> xsd:int (value >= 0) </VRPTx:conformers_calculated_total_number> [0..1]
<VRPTx:conformers_submitted_total_number> xsd:int (value >= 0) </VRPTx:conformers_submitted_total_number> [0..1]
<VRPTx:distance_constraint_violation_method> xsd:string </VRPTx:distance_constraint_violation_method> [0..1]
<VRPTx:maximum_distance_constraint_violation
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:maximum_distance_constraint_violation>
<VRPTx:maximum_lower_distance_constraint_violation
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:maximum_lower_distance_constraint_violation>
<VRPTx:maximum_torsion_angle_constraint_violation
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:maximum_torsion_angle_constraint_violation>
<VRPTx:maximum_upper_distance_constraint_violation
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:maximum_upper_distance_constraint_violation>
<VRPTx:representative_conformer> xsd:int (value >= 0) </VRPTx:representative_conformer> [0..1]
<VRPTx:torsion_angle_constraint_violation_method> xsd:string </VRPTx:torsion_angle_constraint_violation_method> [0..1]
End All
</VRPTx:pdbx_nmr_ensemble>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_ensembleType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_ensemble" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="atom_consistency_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="average_constraint_violations_per_residue" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="average_constraints_per_residue" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="average_distance_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="average_torsion_angle_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="conformer_selection_criteria" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="conformers_calculated_total_number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="conformers_submitted_total_number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="distance_constraint_violation_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="maximum_distance_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="maximum_lower_distance_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="maximum_torsion_angle_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="maximum_upper_distance_constraint_violation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="representative_conformer" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="torsion_angle_constraint_violation_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_ensemble_rmsType

Super-types: None
Sub-types: None
Name pdbx_nmr_ensemble_rmsType
Abstract no
Documentation Structural statistics are derived from molecular dynamics and simulated annealing programs. This example is derived from the MCP-1 structure calculation statistics. For this structure the statistics were calculated over residues 5-69 for both the monomer and dimer . <VRPTx:pdbx_nmr_ensemble_rmsCategory> <VRPTx:pdbx_nmr_ensemble_rms entry_id="1ABC"> <VRPTx:atom_type>all heavy atoms</VRPTx:atom_type> <VRPTx:chain_range_begin>A</VRPTx:chain_range_begin> <VRPTx:chain_range_end>A</VRPTx:chain_range_end> <VRPTx:distance_rms_dev>0.22</VRPTx:distance_rms_dev> <VRPTx:distance_rms_dev_error>0.06</VRPTx:distance_rms_dev_error> <VRPTx:residue_range_begin>5</VRPTx:residue_range_begin> <VRPTx:residue_range_end>69</VRPTx:residue_range_end> </VRPTx:pdbx_nmr_ensemble_rms> </VRPTx:pdbx_nmr_ensemble_rmsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_ensemble_rms.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_ensemble_rms
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:atom_type> xsd:string (value comes from list: {'backbone heavy atoms'|'side chain heavy atoms'|'all heavy atoms'|'all atoms'|'all backbone atoms'}) </VRPTx:atom_type> [0..1]
<VRPTx:bond_angle_rms_dev
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:bond_angle_rms_dev>
<VRPTx:bond_angle_rms_dev_error
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:bond_angle_rms_dev_error>
<VRPTx:chain_range_begin> xsd:string </VRPTx:chain_range_begin> [0..1]
<VRPTx:chain_range_end> xsd:string </VRPTx:chain_range_end> [0..1]
<VRPTx:coord_average_rmsd_method> xsd:string </VRPTx:coord_average_rmsd_method> [0..1]
<VRPTx:covalent_bond_rms_dev
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:covalent_bond_rms_dev>
<VRPTx:covalent_bond_rms_dev_error
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:covalent_bond_rms_dev_error>
<VRPTx:dihedral_angles_rms_dev
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:dihedral_angles_rms_dev>
<VRPTx:dihedral_angles_rms_dev_error
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:dihedral_angles_rms_dev_error>
<VRPTx:distance_rms_dev
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:distance_rms_dev>
<VRPTx:distance_rms_dev_error
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:distance_rms_dev_error>
<VRPTx:improper_torsion_angle_rms_dev
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:improper_torsion_angle_rms_dev>
<VRPTx:improper_torsion_angle_rms_dev_error
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:improper_torsion_angle_rms_dev_error>
<VRPTx:peptide_planarity_rms_dev
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:peptide_planarity_rms_dev>
<VRPTx:peptide_planarity_rms_dev_error
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:peptide_planarity_rms_dev_error>
<VRPTx:residue_range_begin> xsd:int </VRPTx:residue_range_begin> [0..1]
<VRPTx:residue_range_end> xsd:int </VRPTx:residue_range_end> [0..1]
End All
</VRPTx:pdbx_nmr_ensemble_rms>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_ensemble_rmsType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_ensemble_rms" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="atom_type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="backbone heavy atoms"/>
<xsd:enumeration value="side chain heavy atoms"/>
<xsd:enumeration value="all heavy atoms"/>
<xsd:enumeration value="all atoms"/>
<xsd:enumeration value="all backbone atoms"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="bond_angle_rms_dev" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="bond_angle_rms_dev_error" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="chain_range_begin" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chain_range_end" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="coord_average_rmsd_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="covalent_bond_rms_dev" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="covalent_bond_rms_dev_error" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="dihedral_angles_rms_dev" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="dihedral_angles_rms_dev_error" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="distance_rms_dev" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="distance_rms_dev_error" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="improper_torsion_angle_rms_dev" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="improper_torsion_angle_rms_dev_error" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="peptide_planarity_rms_dev" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="peptide_planarity_rms_dev_error" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="residue_range_begin" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="residue_range_end" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_exptlType

Super-types: None
Sub-types: None
Name pdbx_nmr_exptlType
Abstract no
Documentation In this section, enter information on those experiments that were used to generate constraint data. For each NMR experiment indicate which sample and which sample conditions were used for the experiment. This example was taken from the MCP-1 study. <VRPTx:pdbx_nmr_exptlCategory> <VRPTx:pdbx_nmr_exptl conditions_id="1" experiment_id="1" solution_id="3"> <VRPTx:type>3D_15N-separated_NOESY</VRPTx:type> </VRPTx:pdbx_nmr_exptl> <VRPTx:pdbx_nmr_exptl conditions_id="1" experiment_id="2" solution_id="1"> <VRPTx:type>3D_13C-separated_NOESY</VRPTx:type> </VRPTx:pdbx_nmr_exptl> <VRPTx:pdbx_nmr_exptl conditions_id="2" experiment_id="3" solution_id="1"> <VRPTx:type>4D_13C/15N-separated_NOESY</VRPTx:type> </VRPTx:pdbx_nmr_exptl> <VRPTx:pdbx_nmr_exptl conditions_id="1" experiment_id="4" solution_id="1"> <VRPTx:type>4D_13C-separated_NOESY</VRPTx:type> </VRPTx:pdbx_nmr_exptl> <VRPTx:pdbx_nmr_exptl conditions_id="1" experiment_id="5" solution_id="1"> <VRPTx:type>3D_15N-separated_ROESY</VRPTx:type> </VRPTx:pdbx_nmr_exptl> <VRPTx:pdbx_nmr_exptl conditions_id="1" experiment_id="6" solution_id="3"> <VRPTx:type>3D_13C-separated_ROESY</VRPTx:type> </VRPTx:pdbx_nmr_exptl> </VRPTx:pdbx_nmr_exptlCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_exptl.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_exptl
conditions_id=" xsd:string [1]"
experiment_id=" xsd:string [1]"
solution_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:sample_state> xsd:string (value comes from list: {'isotropic'|'anisotropic'}) </VRPTx:sample_state> [0..1]
<VRPTx:spectrometer_id> xsd:int </VRPTx:spectrometer_id> [0..1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
End All
</VRPTx:pdbx_nmr_exptl>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_exptlType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_exptl" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="sample_state" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="isotropic"/>
<xsd:enumeration value="anisotropic"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="spectrometer_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="conditions_id" type=" xsd:string " use="required"/>
<xsd:attribute name="experiment_id" type=" xsd:string " use="required"/>
<xsd:attribute name="solution_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_exptl_sampleType

Super-types: None
Sub-types: None
Name pdbx_nmr_exptl_sampleType
Abstract no
Documentation The chemical constituents of each NMR sample. Each sample is identified by a number and each component in the sample is identified by name. Example 1 - This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. <VRPTx:pdbx_nmr_exptl_sampleCategory> <VRPTx:pdbx_nmr_exptl_sample component="MCP-1" solution_id="1"> <VRPTx:concentration>2</VRPTx:concentration> <VRPTx:concentration_units>mM</VRPTx:concentration_units> <VRPTx:isotopic_labeling>U-15N,13C</VRPTx:isotopic_labeling> </VRPTx:pdbx_nmr_exptl_sample> <VRPTx:pdbx_nmr_exptl_sample component="H2O" solution_id="1"> <VRPTx:concentration>90</VRPTx:concentration> <VRPTx:concentration_units>&#37;</VRPTx:concentration_units> <VRPTx:isotopic_labeling xsi:nil="true" /> </VRPTx:pdbx_nmr_exptl_sample> <VRPTx:pdbx_nmr_exptl_sample component="D2O" solution_id="1"> <VRPTx:concentration>10</VRPTx:concentration> <VRPTx:concentration_units>&#37;</VRPTx:concentration_units> <VRPTx:isotopic_labeling xsi:nil="true" /> </VRPTx:pdbx_nmr_exptl_sample> </VRPTx:pdbx_nmr_exptl_sampleCategory> Example 2 - This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. <VRPTx:pdbx_nmr_exptl_sampleCategory> <VRPTx:pdbx_nmr_exptl_sample component="MCP-1" solution_id="2"> <VRPTx:concentration>1</VRPTx:concentration> <VRPTx:concentration_units>mM</VRPTx:concentration_units> <VRPTx:isotopic_labeling>U-50&#37; 15N</VRPTx:isotopic_labeling> </VRPTx:pdbx_nmr_exptl_sample> <VRPTx:pdbx_nmr_exptl_sample component="H2O" solution_id="2"> <VRPTx:concentration>90</VRPTx:concentration> <VRPTx:concentration_units>&#37;</VRPTx:concentration_units> <VRPTx:isotopic_labeling xsi:nil="true" /> </VRPTx:pdbx_nmr_exptl_sample> <VRPTx:pdbx_nmr_exptl_sample component="D2O" solution_id="2"> <VRPTx:concentration>10</VRPTx:concentration> <VRPTx:concentration_units>&#37;</VRPTx:concentration_units> <VRPTx:isotopic_labeling xsi:nil="true" /> </VRPTx:pdbx_nmr_exptl_sample> </VRPTx:pdbx_nmr_exptl_sampleCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_exptl_sample.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_exptl_sample
component=" xsd:string [1]"
solution_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:concentration> xsd:decimal (value >= 0.0) </VRPTx:concentration> [0..1]
<VRPTx:concentration_range> xsd:string </VRPTx:concentration_range> [0..1]
<VRPTx:concentration_units> xsd:string (value comes from list: {'%'|'mM'|'mg/mL'|'nM'|'pM'|'M'|'g/L'|'ug/mL'|'mg'|'mg/L'|'mg/uL'|'ug/uL'|'uM'|'v/v'|'w/v'|'w/w'|'% w/v'|'% w/w'|'% v/v'|'saturated'|'na'}) </VRPTx:concentration_units> [0..1]
<VRPTx:isotopic_labeling> xsd:string </VRPTx:isotopic_labeling> [0..1]
End All
</VRPTx:pdbx_nmr_exptl_sample>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_exptl_sampleType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_exptl_sample" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="concentration" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="concentration_range" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="concentration_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="%"/>
<xsd:enumeration value="mM"/>
<xsd:enumeration value="mg/mL"/>
<xsd:enumeration value="nM"/>
<xsd:enumeration value="pM"/>
<xsd:enumeration value="M"/>
<xsd:enumeration value="g/L"/>
<xsd:enumeration value="ug/mL"/>
<xsd:enumeration value="mg"/>
<xsd:enumeration value="mg/L"/>
<xsd:enumeration value="mg/uL"/>
<xsd:enumeration value="ug/uL"/>
<xsd:enumeration value="uM"/>
<xsd:enumeration value="v/v"/>
<xsd:enumeration value="w/v"/>
<xsd:enumeration value="w/w"/>
<xsd:enumeration value="% w/v"/>
<xsd:enumeration value="% w/w"/>
<xsd:enumeration value="% v/v"/>
<xsd:enumeration value="saturated"/>
<xsd:enumeration value="na"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="isotopic_labeling" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="component" type=" xsd:string " use="required"/>
<xsd:attribute name="solution_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_exptl_sample_conditionsType

Super-types: None
Sub-types: None
Name pdbx_nmr_exptl_sample_conditionsType
Abstract no
Documentation The experimental conditions used to for each sample. Each set of conditions is identified by a numerical code. This example was taken from a pH stability study. <VRPTx:pdbx_nmr_exptl_sample_conditionsCategory> <VRPTx:pdbx_nmr_exptl_sample_conditions conditions_id="1"> <VRPTx:ionic_strength>25mM NaCl</VRPTx:ionic_strength> <VRPTx:pH>7</VRPTx:pH> <VRPTx:pressure>ambient</VRPTx:pressure> <VRPTx:temperature>298</VRPTx:temperature> </VRPTx:pdbx_nmr_exptl_sample_conditions> <VRPTx:pdbx_nmr_exptl_sample_conditions conditions_id="2"> <VRPTx:ionic_strength>25mM NaCl</VRPTx:ionic_strength> <VRPTx:pH>3</VRPTx:pH> <VRPTx:pressure>ambient</VRPTx:pressure> <VRPTx:temperature>298</VRPTx:temperature> </VRPTx:pdbx_nmr_exptl_sample_conditions> </VRPTx:pdbx_nmr_exptl_sample_conditionsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_exptl_sample_conditions.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_exptl_sample_conditions
conditions_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:ionic_strength> xsd:string </VRPTx:ionic_strength> [0..1]
<VRPTx:ionic_strength_err> xsd:decimal </VRPTx:ionic_strength_err> [0..1]
<VRPTx:ionic_strength_units> xsd:string (value comes from list: {'M'|'mM'|'Not defined'}) </VRPTx:ionic_strength_units> [0..1]
<VRPTx:label> xsd:string </VRPTx:label> [0..1]
<VRPTx:pH> xsd:string </VRPTx:pH> [0..1]
<VRPTx:pH_err> xsd:decimal </VRPTx:pH_err> [0..1]
<VRPTx:pH_units> xsd:string (value comes from list: {'pH'|'pD'|'pH*'|'Not defined'}) </VRPTx:pH_units> [0..1]
<VRPTx:pressure> xsd:string </VRPTx:pressure> [0..1]
<VRPTx:pressure_err> xsd:decimal </VRPTx:pressure_err> [0..1]
<VRPTx:pressure_units> xsd:string </VRPTx:pressure_units> [0..1]
<VRPTx:temperature> xsd:string </VRPTx:temperature> [0..1]
<VRPTx:temperature_err> xsd:decimal </VRPTx:temperature_err> [0..1]
<VRPTx:temperature_units> xsd:string (value comes from list: {'K'|'C'|'Not defined'}) </VRPTx:temperature_units> [0..1]
End All
</VRPTx:pdbx_nmr_exptl_sample_conditions>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_exptl_sample_conditionsType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_exptl_sample_conditions" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ionic_strength" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ionic_strength_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ionic_strength_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="M"/>
<xsd:enumeration value="mM"/>
<xsd:enumeration value="Not defined"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="label" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pH" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pH_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pH_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="pH"/>
<xsd:enumeration value="pD"/>
<xsd:enumeration value="pH*"/>
<xsd:enumeration value="Not defined"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pressure" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pressure_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pressure_units" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="temperature" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="temperature_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="temperature_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="K"/>
<xsd:enumeration value="C"/>
<xsd:enumeration value="Not defined"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="conditions_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_force_constantsType

Super-types: None
Sub-types: None
Name pdbx_nmr_force_constantsType
Abstract no
Documentation The final force constants, including units, employed for the various experimental constraints, covalent geometry constraints, and the non-bonded interaction terms in the target function used for simulated annealing. This example is taken from a study of BAF, a dimeric DNA binding protein. The final force constants in the target function used for simulated annealing are: Experimental Constraint terms: Distance (NOE,H-bonds), Torsion angles, J coupling, 13C shifts, 1H shifts, Dipolar coupling, D isotope shifts Covalent Geometry Constraint terms: Bond lengths, Angles, Impropers Non-bonded Interaction terms: van der Waals, Type of van der Waals term, Conformational database potential, Radius of gyration. <VRPTx:pdbx_nmr_force_constantsCategory> <VRPTx:pdbx_nmr_force_constants entry_id="1ABC"> <VRPTx:covalent_geom_bond_term>1000.</VRPTx:covalent_geom_bond_term> <VRPTx:covalent_geom_bond_term_units>kcal/mol/A**2</VRPTx:covalent_geom_bond_term_units> <VRPTx:exptl_13C_shift_term>0.5</VRPTx:exptl_13C_shift_term> <VRPTx:exptl_13C_shift_term_units>kcal/mol/ppm**2</VRPTx:exptl_13C_shift_term_units> <VRPTx:exptl_1H_shift_term>7.5</VRPTx:exptl_1H_shift_term> <VRPTx:exptl_1H_shift_term_units>kcal/mol/ppm**2</VRPTx:exptl_1H_shift_term_units> <VRPTx:exptl_J_coupling_term>1.</VRPTx:exptl_J_coupling_term> <VRPTx:exptl_J_coupling_term_units>kcal/mol/Hz**2</VRPTx:exptl_J_coupling_term_units> <VRPTx:exptl_distance_term>30.</VRPTx:exptl_distance_term> <VRPTx:exptl_distance_term_units>kcal/mol/A**2</VRPTx:exptl_distance_term_units> <VRPTx:exptl_torsion_angles_term>200.</VRPTx:exptl_torsion_angles_term> <VRPTx:exptl_torsion_angles_term_units>kcal/mol/rad**2</VRPTx:exptl_torsion_angles_term_units> <VRPTx:non-bonded_inter_van_der_Waals_term_type>4.</VRPTx:non-bonded_inter_van_der_Waals_term_type> <VRPTx:non-bonded_inter_van_der_Waals_term_units>kcal/mol/A**4</VRPTx:non-bonded_inter_van_der_Waals_term_units> </VRPTx:pdbx_nmr_force_constants> </VRPTx:pdbx_nmr_force_constantsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_force_constants.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_force_constants
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:covalent_geom_angles_term> xsd:decimal </VRPTx:covalent_geom_angles_term> [0..1]
<VRPTx:covalent_geom_angles_term_units> xsd:string (value comes from list: {'kcal/mol/rad**2'|'kJ/mol/rad**2'|'other'}) </VRPTx:covalent_geom_angles_term_units> [0..1]
<VRPTx:covalent_geom_bond_term> xsd:decimal </VRPTx:covalent_geom_bond_term> [0..1]
<VRPTx:covalent_geom_bond_term_units> xsd:string (value comes from list: {'kcal/mol/A**2'|'kJ/mol/nm**2'|'other'}) </VRPTx:covalent_geom_bond_term_units> [0..1]
<VRPTx:covalent_geom_impropers_term> xsd:decimal </VRPTx:covalent_geom_impropers_term> [0..1]
<VRPTx:covalent_geom_impropers_term_units> xsd:string (value comes from list: {'kcal/mol/rad**2'|'kJ/mol/rad**2'|'other'}) </VRPTx:covalent_geom_impropers_term_units> [0..1]
<VRPTx:exptl_13C_shift_term> xsd:decimal </VRPTx:exptl_13C_shift_term> [0..1]
<VRPTx:exptl_13C_shift_term_units> xsd:string (value comes from list: {'kcal/mol/ppm**2'|'kJ/mol/ppm**2'|'other'}) </VRPTx:exptl_13C_shift_term_units> [0..1]
<VRPTx:exptl_1H_shift_term> xsd:decimal </VRPTx:exptl_1H_shift_term> [0..1]
<VRPTx:exptl_1H_shift_term_units> xsd:string (value comes from list: {'kcal/mol/ppm**2'|'kJ/mol/ppm**2'|'other'}) </VRPTx:exptl_1H_shift_term_units> [0..1]
<VRPTx:exptl_D_isotope_shift_term> xsd:decimal </VRPTx:exptl_D_isotope_shift_term> [0..1]
<VRPTx:exptl_D_isotope_shift_term_units> xsd:string (value comes from list: {'kcal/mol/ppb**2'|'kJ/mol/ppb**2'|'other'}) </VRPTx:exptl_D_isotope_shift_term_units> [0..1]
<VRPTx:exptl_J_coupling_term> xsd:decimal </VRPTx:exptl_J_coupling_term> [0..1]
<VRPTx:exptl_J_coupling_term_units> xsd:string (value comes from list: {'kcal/mol/Hz**2'|'kJ/mol/Hz**2'|'other'}) </VRPTx:exptl_J_coupling_term_units> [0..1]
<VRPTx:exptl_dipolar_coupling_term> xsd:decimal </VRPTx:exptl_dipolar_coupling_term> [0..1]
<VRPTx:exptl_dipolar_coupling_term_units> xsd:string (value comes from list: {'kcal/mol/Hz**2'|'kJ/mol/Hz**2'|'other'}) </VRPTx:exptl_dipolar_coupling_term_units> [0..1]
<VRPTx:exptl_distance_term> xsd:decimal </VRPTx:exptl_distance_term> [0..1]
<VRPTx:exptl_distance_term_units> xsd:string (value comes from list: {'kcal/mol/A**2'|'kJ/mol/nm**2'|'other'}) </VRPTx:exptl_distance_term_units> [0..1]
<VRPTx:exptl_torsion_angles_term> xsd:decimal </VRPTx:exptl_torsion_angles_term> [0..1]
<VRPTx:exptl_torsion_angles_term_units> xsd:string (value comes from list: {'kcal/mol/rad**2'|'kJ/mol/rad**2'|'author'}) </VRPTx:exptl_torsion_angles_term_units> [0..1]
<VRPTx:non-bonded_inter_conf_db_potential_term> xsd:decimal </VRPTx:non-bonded_inter_conf_db_potential_term> [0..1]
<VRPTx:non-bonded_inter_radius_of_gyration_term> xsd:decimal </VRPTx:non-bonded_inter_radius_of_gyration_term> [0..1]
<VRPTx:non-bonded_inter_radius_of_gyration_term_units> xsd:string (value comes from list: {'kcal/mol/ A**2'|'kJ/mol/ nm**4'|'other'}) </VRPTx:non-bonded_inter_radius_of_gyration_term_units> [0..1]
<VRPTx:non-bonded_inter_van_der_Waals_term> xsd:decimal </VRPTx:non-bonded_inter_van_der_Waals_term> [0..1]
<VRPTx:non-bonded_inter_van_der_Waals_term_type> xsd:string (value comes from list: {'quartic'|'other'}) </VRPTx:non-bonded_inter_van_der_Waals_term_type> [0..1]
<VRPTx:non-bonded_inter_van_der_Waals_term_units> xsd:string (value comes from list: {'kcal/mol/A**4'|'kJ/mol/nm**4'|'other'}) </VRPTx:non-bonded_inter_van_der_Waals_term_units> [0..1]
End All
</VRPTx:pdbx_nmr_force_constants>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_force_constantsType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_force_constants" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="covalent_geom_angles_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="covalent_geom_angles_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/rad**2"/>
<xsd:enumeration value="kJ/mol/rad**2"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="covalent_geom_bond_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="covalent_geom_bond_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/A**2"/>
<xsd:enumeration value="kJ/mol/nm**2"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="covalent_geom_impropers_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="covalent_geom_impropers_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/rad**2"/>
<xsd:enumeration value="kJ/mol/rad**2"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="exptl_13C_shift_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="exptl_13C_shift_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/ppm**2"/>
<xsd:enumeration value="kJ/mol/ppm**2"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="exptl_1H_shift_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="exptl_1H_shift_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/ppm**2"/>
<xsd:enumeration value="kJ/mol/ppm**2"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="exptl_D_isotope_shift_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="exptl_D_isotope_shift_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/ppb**2"/>
<xsd:enumeration value="kJ/mol/ppb**2"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="exptl_J_coupling_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="exptl_J_coupling_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/Hz**2"/>
<xsd:enumeration value="kJ/mol/Hz**2"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="exptl_dipolar_coupling_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="exptl_dipolar_coupling_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/Hz**2"/>
<xsd:enumeration value="kJ/mol/Hz**2"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="exptl_distance_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="exptl_distance_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/A**2"/>
<xsd:enumeration value="kJ/mol/nm**2"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="exptl_torsion_angles_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="exptl_torsion_angles_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/rad**2"/>
<xsd:enumeration value="kJ/mol/rad**2"/>
<xsd:enumeration value="author"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="non-bonded_inter_conf_db_potential_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="non-bonded_inter_radius_of_gyration_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="non-bonded_inter_radius_of_gyration_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/ A**2"/>
<xsd:enumeration value="kJ/mol/ nm**4"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="non-bonded_inter_van_der_Waals_term" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="non-bonded_inter_van_der_Waals_term_type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="quartic"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="non-bonded_inter_van_der_Waals_term_units" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="kcal/mol/A**4"/>
<xsd:enumeration value="kJ/mol/nm**4"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_refineType

Super-types: None
Sub-types: None
Name pdbx_nmr_refineType
Abstract no
Documentation Describe the method and details of the refinement of the deposited structure. This example is drawn from the MCP-1 structure. <VRPTx:pdbx_nmr_refineCategory> <VRPTx:pdbx_nmr_refine entry_id="1ABC" software_ordinal="1"> <VRPTx:method>torsion angle dynamics</VRPTx:method> </VRPTx:pdbx_nmr_refine> </VRPTx:pdbx_nmr_refineCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_refine.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_refine
entry_id=" xsd:string [1]"
software_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
End All
</VRPTx:pdbx_nmr_refine>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_refineType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_refine" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="software_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_representativeType

Super-types: None
Sub-types: None
Name pdbx_nmr_representativeType
Abstract no
Documentation An average structure is often calculated in addition to the ensemble, or one of the ensemble is selected as a representative structure. This section describes selection of the representative structure. This example is drawn from the MCP-1 structure. <VRPTx:pdbx_nmr_representativeCategory> <VRPTx:pdbx_nmr_representative entry_id="1ABC"> <VRPTx:conformer_id>15</VRPTx:conformer_id> <VRPTx:selection_criteria>lowest energy</VRPTx:selection_criteria> </VRPTx:pdbx_nmr_representative> </VRPTx:pdbx_nmr_representativeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_representative.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_representative
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:conformer_id> xsd:string </VRPTx:conformer_id> [0..1]
<VRPTx:selection_criteria> xsd:string </VRPTx:selection_criteria> [0..1]
End All
</VRPTx:pdbx_nmr_representative>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_representativeType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_representative" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="conformer_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="selection_criteria" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_restraint_listType

Super-types: None
Sub-types: None
Name pdbx_nmr_restraint_listType
Abstract no
Documentation Items in the PDBX_NMR_RESTRAINT_LIST category provide information about a list of NMR restraints.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_restraint_list
id=" xsd:int [1]"
type=" xsd:string (value comes from list: {'distance'|'dihedral_angle'|'RDC'}) [1]"> [0..*]
Start All [1]
<VRPTx:label> xsd:string </VRPTx:label> [0..1]
End All
</VRPTx:pdbx_nmr_restraint_list>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_restraint_listType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_restraint_list" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="label" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
<xsd:attribute name="type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="distance"/>
<xsd:enumeration value="dihedral_angle"/>
<xsd:enumeration value="RDC"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_restraint_summaryType

Super-types: None
Sub-types: None
Name pdbx_nmr_restraint_summaryType
Abstract no
Documentation Data items in the category record NMR restraints analysis. Ref: User guide to the wwPDB NMR validation reports 8. NMR restraints analysis 8.1 Conformationally restricting restraints
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_restraint_summary
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:dihedral_angle_restraints_total> xsd:int (value >= 0) </VRPTx:dihedral_angle_restraints_total> [0..1]
<VRPTx:distance_restraints_total> xsd:int (value >= 0) </VRPTx:distance_restraints_total> [0..1]
<VRPTx:disulfide_bond_restraints_total> xsd:int (value >= 0) </VRPTx:disulfide_bond_restraints_total> [0..1]
<VRPTx:hydrogen_bond_restraints_total> xsd:int (value >= 0) </VRPTx:hydrogen_bond_restraints_total> [0..1]
<VRPTx:interchain_total_count> xsd:int (value >= 0) </VRPTx:interchain_total_count> [0..1]
<VRPTx:intraresidue_total_count> xsd:int (value >= 0) </VRPTx:intraresidue_total_count> [0..1]
<VRPTx:long_range_restraints_per_residue> xsd:decimal (value >= 0.0) </VRPTx:long_range_restraints_per_residue> [0..1]
<VRPTx:long_range_total_count> xsd:int (value >= 0) </VRPTx:long_range_total_count> [0..1]
<VRPTx:medium_range_total_count> xsd:int (value >= 0) </VRPTx:medium_range_total_count> [0..1]
<VRPTx:restraints_per_residue> xsd:decimal (value >= 0.0) </VRPTx:restraints_per_residue> [0..1]
<VRPTx:sequential_total_count> xsd:int (value >= 0) </VRPTx:sequential_total_count> [0..1]
<VRPTx:unmapped_restraints_total> xsd:int (value >= 0) </VRPTx:unmapped_restraints_total> [0..1]
End All
</VRPTx:pdbx_nmr_restraint_summary>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_restraint_summaryType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_restraint_summary" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="dihedral_angle_restraints_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="distance_restraints_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="disulfide_bond_restraints_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="hydrogen_bond_restraints_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="interchain_total_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="intraresidue_total_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="long_range_restraints_per_residue" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="long_range_total_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="medium_range_total_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="restraints_per_residue" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="sequential_total_count" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="unmapped_restraints_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_restraint_violationType

Super-types: None
Sub-types: None
Name pdbx_nmr_restraint_violationType
Abstract no
Documentation Data items in the category record residual violations of conformationally restricting restraints in different bins based on its magnitude of violation. Ref: User guide to the wwPDB NMR validation reports 8. NMR restraints analysis 8.2 Residual restraint violations
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_restraint_violation
ordinal=" xsd:int [1]"
type=" xsd:string (value comes from list: {'distance'|'dihedral_angle'|'RDC'}) [1]"> [0..*]
Start All [1]
<VRPTx:bin_units> xsd:string (value comes from list: {'A'|'degrees'|'Hz'}) </VRPTx:bin_units> [1]
<VRPTx:limit_bin_max> xsd:decimal (value >= 0.0) </VRPTx:limit_bin_max> [0..1]
<VRPTx:limit_bin_min> xsd:decimal (value >= 0.0) </VRPTx:limit_bin_min> [1]
<VRPTx:maximum_violation_in_bin> xsd:decimal (value >= 0.0) </VRPTx:maximum_violation_in_bin> [0..1]
<VRPTx:violations_per_model> xsd:decimal (value >= 0.0) </VRPTx:violations_per_model> [0..1]
End All
</VRPTx:pdbx_nmr_restraint_violation>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_restraint_violationType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_restraint_violation" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="bin_units" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="A"/>
<xsd:enumeration value="degrees"/>
<xsd:enumeration value="Hz"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="limit_bin_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="limit_bin_min" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="maximum_violation_in_bin" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="violations_per_model" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
<xsd:attribute name="type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="distance"/>
<xsd:enumeration value="dihedral_angle"/>
<xsd:enumeration value="RDC"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_softwareType

Super-types: None
Sub-types: None
Name pdbx_nmr_softwareType
Abstract no
Documentation Description of the software that was used for data collection, data processing, data analysis, structure calculations and refinement. The description should include the name of the software, the author of the software and the version used. This example describes the software used in the MCP-1 study. <VRPTx:pdbx_nmr_softwareCategory> <VRPTx:pdbx_nmr_software ordinal="1"> <VRPTx:authors>Bruker</VRPTx:authors> <VRPTx:classification>collection</VRPTx:classification> <VRPTx:name>UXNMR</VRPTx:name> <VRPTx:version>940501.3</VRPTx:version> </VRPTx:pdbx_nmr_software> <VRPTx:pdbx_nmr_software ordinal="2"> <VRPTx:authors>Hare</VRPTx:authors> <VRPTx:classification>processing</VRPTx:classification> <VRPTx:name>FELIX</VRPTx:name> <VRPTx:version>1.1</VRPTx:version> </VRPTx:pdbx_nmr_software> <VRPTx:pdbx_nmr_software ordinal="3"> <VRPTx:authors>Kraulis</VRPTx:authors> <VRPTx:classification>data analysis</VRPTx:classification> <VRPTx:name>ANSIG</VRPTx:name> <VRPTx:version>3.0</VRPTx:version> </VRPTx:pdbx_nmr_software> <VRPTx:pdbx_nmr_software ordinal="4"> <VRPTx:authors>Brunger</VRPTx:authors> <VRPTx:classification>structure calculation</VRPTx:classification> <VRPTx:name>X-PLOR</VRPTx:name> <VRPTx:version>3.8</VRPTx:version> </VRPTx:pdbx_nmr_software> </VRPTx:pdbx_nmr_softwareCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_software.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_software
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:authors> xsd:string </VRPTx:authors> [0..1]
<VRPTx:classification> xsd:string </VRPTx:classification> [1]
<VRPTx:name> xsd:string </VRPTx:name> [1]
<VRPTx:version> xsd:string </VRPTx:version> [0..1]
End All
</VRPTx:pdbx_nmr_software>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_softwareType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_software" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="authors" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="classification" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="version" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_spectrometerType

Super-types: None
Sub-types: None
Name pdbx_nmr_spectrometerType
Abstract no
Documentation The details about each spectrometer used to collect data for this deposition. The instruments described here are the ones used for the MCP-1 studies. <VRPTx:pdbx_nmr_spectrometerCategory> <VRPTx:pdbx_nmr_spectrometer spectrometer_id="1"> <VRPTx:field_strength>600</VRPTx:field_strength> <VRPTx:type>Bruker AMX</VRPTx:type> </VRPTx:pdbx_nmr_spectrometer> <VRPTx:pdbx_nmr_spectrometer spectrometer_id="2"> <VRPTx:field_strength>500</VRPTx:field_strength> <VRPTx:type>Bruker AMX</VRPTx:type> </VRPTx:pdbx_nmr_spectrometer> </VRPTx:pdbx_nmr_spectrometerCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nmr_spectrometer.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_spectrometer
spectrometer_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:field_strength> xsd:decimal </VRPTx:field_strength> [0..1]
<VRPTx:manufacturer> xsd:string </VRPTx:manufacturer> [0..1]
<VRPTx:model> xsd:string </VRPTx:model> [0..1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
End All
</VRPTx:pdbx_nmr_spectrometer>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_spectrometerType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_spectrometer" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="field_strength" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="manufacturer" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="model" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="spectrometer_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_unmapped_chem_shiftType

Super-types: None
Sub-types: None
Name pdbx_nmr_unmapped_chem_shiftType
Abstract no
Documentation Items in the PDBX_NMR_UNMAPPED_CHEM_SHIFT category provide information about assigned chemical shifts not mapped to atoms in the NMR structure.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_unmapped_chem_shift
id=" xsd:int [1]"
list_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:ambiguity_code> xsd:int (value comes from list: {'1'|'2'|'3'|'4'|'5'|'6'|'9'}) </VRPTx:ambiguity_code> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:val> xsd:decimal </VRPTx:val> [0..1]
<VRPTx:val_err> xsd:decimal </VRPTx:val_err> [0..1]
End All
</VRPTx:pdbx_nmr_unmapped_chem_shift>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_unmapped_chem_shiftType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_unmapped_chem_shift" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="ambiguity_code" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:enumeration value="1"/>
<xsd:enumeration value="2"/>
<xsd:enumeration value="3"/>
<xsd:enumeration value="4"/>
<xsd:enumeration value="5"/>
<xsd:enumeration value="6"/>
<xsd:enumeration value="9"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="val" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="val_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
<xsd:attribute name="list_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nmr_unparsed_chem_shiftType

Super-types: None
Sub-types: None
Name pdbx_nmr_unparsed_chem_shiftType
Abstract no
Documentation Items in the PDBX_NMR_UNPARSED_CHEM_SHIFT category provide information about assigned chemical shifts not parsed.
XML Instance Representation
<...>
<VRPTx:pdbx_nmr_unparsed_chem_shift
id=" xsd:int [1]"
list_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:ambiguity_code> xsd:int (value comes from list: {'1'|'2'|'3'|'4'|'5'|'6'|'9'}) </VRPTx:ambiguity_code> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:chem_shift_id> xsd:int </VRPTx:chem_shift_id> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:val> xsd:decimal </VRPTx:val> [0..1]
<VRPTx:val_err> xsd:decimal </VRPTx:val_err> [0..1]
End All
</VRPTx:pdbx_nmr_unparsed_chem_shift>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nmr_unparsed_chem_shiftType">
<xsd:sequence>
<xsd:element name="pdbx_nmr_unparsed_chem_shift" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="ambiguity_code" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:enumeration value="1"/>
<xsd:enumeration value="2"/>
<xsd:enumeration value="3"/>
<xsd:enumeration value="4"/>
<xsd:enumeration value="5"/>
<xsd:enumeration value="6"/>
<xsd:enumeration value="9"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chem_shift_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="val" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="val_err" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
<xsd:attribute name="list_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_nonpoly_schemeType

Super-types: None
Sub-types: None
Name pdbx_nonpoly_schemeType
Abstract no
Documentation The PDBX_NONPOLY_SCHEME category provides residue level nomenclature mapping for non-polymer entities. Example 1 - <VRPTx:pdbx_nonpoly_schemeCategory> <VRPTx:pdbx_nonpoly_scheme asym_id="C" ndb_seq_num="100"> <VRPTx:auth_mon_id>HOH</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>100</VRPTx:auth_seq_num> <VRPTx:entity_id>3</VRPTx:entity_id> <VRPTx:mon_id>HOH</VRPTx:mon_id> <VRPTx:pdb_ins_code xsi:nil="true" /> <VRPTx:pdb_mon_id>HOH</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>100</VRPTx:pdb_seq_num> <VRPTx:pdb_strand_id>C</VRPTx:pdb_strand_id> </VRPTx:pdbx_nonpoly_scheme> </VRPTx:pdbx_nonpoly_schemeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_nonpoly_scheme.html.
XML Instance Representation
<...>
<VRPTx:pdbx_nonpoly_scheme
asym_id=" xsd:string [1]"
ndb_seq_num=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:auth_mon_id> xsd:string </VRPTx:auth_mon_id> [0..1]
<VRPTx:auth_seq_num> xsd:string </VRPTx:auth_seq_num> [0..1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [0..1]
<VRPTx:mon_id> xsd:string </VRPTx:mon_id> [0..1]
<VRPTx:pdb_ins_code> xsd:string </VRPTx:pdb_ins_code> [0..1]
<VRPTx:pdb_mon_id> xsd:string </VRPTx:pdb_mon_id> [0..1]
<VRPTx:pdb_seq_num> xsd:string </VRPTx:pdb_seq_num> [0..1]
<VRPTx:pdb_strand_id> xsd:string </VRPTx:pdb_strand_id> [0..1]
End All
</VRPTx:pdbx_nonpoly_scheme>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_nonpoly_schemeType">
<xsd:sequence>
<xsd:element name="pdbx_nonpoly_scheme" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="auth_mon_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_num" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mon_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_mon_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_seq_num" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_strand_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="ndb_seq_num" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_percentile_conditionsType

Super-types: None
Sub-types: None
Name pdbx_percentile_conditionsType
Abstract no
Documentation Data items in the PDBX_PERCENTILE_CONDITIONS category describe conditions to calculate percentile rank representations of each validation metric in the wwPDB validation report. For example, relative evaluation for X-ray structure is obtained by by comparing other X-ray structures having similar resolution. If there are no conditions by default, absolute evaluation is calculated based on all available PDB structures determined by the same methodology. Example 1 - <VRPTx:pdbx_percentile_conditionsCategory> <VRPTx:pdbx_percentile_conditions id="1"> <VRPTx:ls_d_res_high xsi:nil="true" /> <VRPTx:ls_d_res_low xsi:nil="true" /> <VRPTx:number_entries_total>101464</VRPTx:number_entries_total> </VRPTx:pdbx_percentile_conditions> <VRPTx:pdbx_percentile_conditions id="2"> <VRPTx:ls_d_res_high>1.9</VRPTx:ls_d_res_high> <VRPTx:ls_d_res_low>1.9</VRPTx:ls_d_res_low> <VRPTx:number_entries_total>5100</VRPTx:number_entries_total> </VRPTx:pdbx_percentile_conditions> </VRPTx:pdbx_percentile_conditionsCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_percentile_conditions
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:ls_d_res_high> xsd:decimal </VRPTx:ls_d_res_high> [0..1]
<VRPTx:ls_d_res_low> xsd:decimal </VRPTx:ls_d_res_low> [0..1]
<VRPTx:number_entries_total> xsd:int (value >= 0) </VRPTx:number_entries_total> [0..1]
End All
</VRPTx:pdbx_percentile_conditions>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_percentile_conditionsType">
<xsd:sequence>
<xsd:element name="pdbx_percentile_conditions" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="ls_d_res_high" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_d_res_low" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_entries_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_percentile_entity_viewType

Super-types: None
Sub-types: None
Name pdbx_percentile_entity_viewType
Abstract no
Documentation Data items in the PDBX_PERCENTILE_ENTITY_VIEW category describe a percentile rank representation of defined validation metric for each entity in the wwPDB validation report. Example 1 - <VRPTx:pdbx_percentile_entity_viewCategory> <VRPTx:pdbx_percentile_entity_view conditions_id="1" label_asym_id="A" type="RSRZ_outliers_percent"> <VRPTx:conditions_label>absolute</VRPTx:conditions_label> <VRPTx:entity_id>1</VRPTx:entity_id> <VRPTx:rank>100.0</VRPTx:rank> </VRPTx:pdbx_percentile_entity_view> <VRPTx:pdbx_percentile_entity_view conditions_id="2" label_asym_id="A" type="RSRZ_outliers_percent"> <VRPTx:conditions_label>relative</VRPTx:conditions_label> <VRPTx:entity_id>1</VRPTx:entity_id> <VRPTx:rank>100.0</VRPTx:rank> </VRPTx:pdbx_percentile_entity_view> <VRPTx:pdbx_percentile_entity_view conditions_id="1" label_asym_id="B" type="RSRZ_outliers_percent"> <VRPTx:conditions_label>absolute</VRPTx:conditions_label> <VRPTx:entity_id>1</VRPTx:entity_id> <VRPTx:rank>100.0</VRPTx:rank> </VRPTx:pdbx_percentile_entity_view> <VRPTx:pdbx_percentile_entity_view conditions_id="2" label_asym_id="B" type="RSRZ_outliers_percent"> <VRPTx:conditions_label>relative</VRPTx:conditions_label> <VRPTx:entity_id>1</VRPTx:entity_id> <VRPTx:rank>100.0</VRPTx:rank> </VRPTx:pdbx_percentile_entity_view> </VRPTx:pdbx_percentile_entity_viewCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_percentile_entity_view
PDB_model_num=" xsd:int [1]"
conditions_id=" xsd:int [1]"
label_asym_id=" xsd:string [1]"
type=" xsd:string (value comes from list: {'RSRZ_outliers_percent'|'Ramachandran_outlier_percent'|'rotamer_outliers_percent'}) [1]"> [0..*]
Start All [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:conditions_label> xsd:string (value comes from list: {'absolute'|'relative'}) </VRPTx:conditions_label> [0..1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
<VRPTx:rank> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:rank> [1]
End All
</VRPTx:pdbx_percentile_entity_view>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_percentile_entity_viewType">
<xsd:sequence>
<xsd:element name="pdbx_percentile_entity_view" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="conditions_label" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="absolute"/>
<xsd:enumeration value="relative"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="rank" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="PDB_model_num" type=" xsd:int " use="required"/>
<xsd:attribute name="conditions_id" type=" xsd:int " use="required"/>
<xsd:attribute name="label_asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="RSRZ_outliers_percent"/>
<xsd:enumeration value="Ramachandran_outlier_percent"/>
<xsd:enumeration value="rotamer_outliers_percent"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_percentile_listType

Super-types: None
Sub-types: None
Name pdbx_percentile_listType
Abstract no
Documentation Data items in the PDBX_PERCENTILE_LIST category describe a set of percentile rank representations of each validation metric in the wwPDB validation report. Example 1 - <VRPTx:pdbx_percentile_listCategory> <VRPTx:pdbx_percentile_list entry_id="5U9B"> <VRPTx:name>all,1.8,xray</VRPTx:name> </VRPTx:pdbx_percentile_list> </VRPTx:pdbx_percentile_listCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_percentile_list
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:name> xsd:string </VRPTx:name> [1]
End All
</VRPTx:pdbx_percentile_list>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_percentile_listType">
<xsd:sequence>
<xsd:element name="pdbx_percentile_list" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_percentile_viewType

Super-types: None
Sub-types: None
Name pdbx_percentile_viewType
Abstract no
Documentation Data items in the PDBX_PERCENTILE_VIEW category describe a percentile rank representation of defined validation metric in the wwPDB validation report. Example 1 - <VRPTx:pdbx_percentile_viewCategory> <VRPTx:pdbx_percentile_view conditions_id="1" entry_id="5B1L" type="&apos;all_atom_clashscore"> <VRPTx:conditions_label>absolute</VRPTx:conditions_label> <VRPTx:rank>66.9</VRPTx:rank> </VRPTx:pdbx_percentile_view> <VRPTx:pdbx_percentile_view conditions_id="1" entry_id="5B1L" type="&apos;RSRZ_outliers_percent"> <VRPTx:conditions_label>absolute</VRPTx:conditions_label> <VRPTx:rank>100.0</VRPTx:rank> </VRPTx:pdbx_percentile_view> <VRPTx:pdbx_percentile_view conditions_id="2" entry_id="5B1L" type="&apos;all_atom_clashscore"> <VRPTx:conditions_label>relative</VRPTx:conditions_label> <VRPTx:rank>62.5</VRPTx:rank> </VRPTx:pdbx_percentile_view> <VRPTx:pdbx_percentile_view conditions_id="2" entry_id="5B1L" type="&apos;RSRZ_outliers_percent"> <VRPTx:conditions_label>relative</VRPTx:conditions_label> <VRPTx:rank>100.0</VRPTx:rank> </VRPTx:pdbx_percentile_view> </VRPTx:pdbx_percentile_viewCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_percentile_view
conditions_id=" xsd:int [1]"
entry_id=" xsd:string [1]"
type=" xsd:string (value comes from list: {'R_value_R_free'|'RNA_suiteness_score'|'all_atom_clashscore'|'RSRZ_outliers_percent'|'Ramachandran_outlier_percent'|'rotamer_outliers_percent'}) [1]"> [0..*]
Start All [1]
<VRPTx:conditions_label> xsd:string (value comes from list: {'absolute'|'relative'}) </VRPTx:conditions_label> [0..1]
<VRPTx:rank> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:rank> [1]
End All
</VRPTx:pdbx_percentile_view>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_percentile_viewType">
<xsd:sequence>
<xsd:element name="pdbx_percentile_view" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="conditions_label" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="absolute"/>
<xsd:enumeration value="relative"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="rank" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="conditions_id" type=" xsd:int " use="required"/>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="R_value_R_free"/>
<xsd:enumeration value="RNA_suiteness_score"/>
<xsd:enumeration value="all_atom_clashscore"/>
<xsd:enumeration value="RSRZ_outliers_percent"/>
<xsd:enumeration value="Ramachandran_outlier_percent"/>
<xsd:enumeration value="rotamer_outliers_percent"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_phasing_MAD_setType

Super-types: None
Sub-types: None
Name pdbx_phasing_MAD_setType
Abstract no
Documentation Record details about each phasing set: (Note: the phasing set is different from data set. for example: if there are three data sets, the inflection point (IP), the peak (PK) and the high remote (HR), the combination of the phasing set will be IP_iso, PK_iso (the isomorphous repleacement with HR as 'native'), IP_ano, PK_ano and HR_ano (the anomalous difference with itself). Therefore, there are five set used for phasing. Example 1 - three wavelengths <VRPTx:pdbx_phasing_MAD_setCategory> <VRPTx:pdbx_phasing_MAD_set id="ISO_1"> <VRPTx:R_cullis_acentric>0.000</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:d_res_high>2.00</VRPTx:d_res_high> <VRPTx:d_res_low>22.60</VRPTx:d_res_low> <VRPTx:reflns_acentric>5387</VRPTx:reflns_acentric> <VRPTx:reflns_centric>471</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set> <VRPTx:pdbx_phasing_MAD_set id="ISO_2"> <VRPTx:R_cullis_acentric>0.803</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.718</VRPTx:R_cullis_centric> <VRPTx:d_res_high>2.00</VRPTx:d_res_high> <VRPTx:d_res_low>22.60</VRPTx:d_res_low> <VRPTx:reflns_acentric>5365</VRPTx:reflns_acentric> <VRPTx:reflns_centric>469</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set> <VRPTx:pdbx_phasing_MAD_set id="ISO_3"> <VRPTx:R_cullis_acentric>0.658</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.500</VRPTx:R_cullis_centric> <VRPTx:d_res_high>2.00</VRPTx:d_res_high> <VRPTx:d_res_low>22.60</VRPTx:d_res_low> <VRPTx:reflns_acentric>5317</VRPTx:reflns_acentric> <VRPTx:reflns_centric>460</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set> <VRPTx:pdbx_phasing_MAD_set id="ANO_1"> <VRPTx:R_cullis_acentric>0.841</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:d_res_high>2.00</VRPTx:d_res_high> <VRPTx:d_res_low>22.60</VRPTx:d_res_low> <VRPTx:reflns_acentric>5278</VRPTx:reflns_acentric> <VRPTx:reflns_centric>0</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set> <VRPTx:pdbx_phasing_MAD_set id="ANO_2"> <VRPTx:R_cullis_acentric>0.649</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:d_res_high>2.00</VRPTx:d_res_high> <VRPTx:d_res_low>22.60</VRPTx:d_res_low> <VRPTx:reflns_acentric>5083</VRPTx:reflns_acentric> <VRPTx:reflns_centric>0</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set> <VRPTx:pdbx_phasing_MAD_set id="ANO_3"> <VRPTx:R_cullis_acentric>0.829</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:d_res_high>2.00</VRPTx:d_res_high> <VRPTx:d_res_low>22.60</VRPTx:d_res_low> <VRPTx:reflns_acentric>5329</VRPTx:reflns_acentric> <VRPTx:reflns_centric>0</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set> </VRPTx:pdbx_phasing_MAD_setCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_phasing_MAD_set.html.
XML Instance Representation
<...>
<VRPTx:pdbx_phasing_MAD_set
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_cullis> xsd:decimal </VRPTx:R_cullis> [0..1]
<VRPTx:R_cullis_acentric> xsd:decimal </VRPTx:R_cullis_acentric> [0..1]
<VRPTx:R_cullis_centric> xsd:decimal </VRPTx:R_cullis_centric> [0..1]
<VRPTx:R_kraut> xsd:decimal </VRPTx:R_kraut> [0..1]
<VRPTx:R_kraut_acentric> xsd:decimal </VRPTx:R_kraut_acentric> [0..1]
<VRPTx:R_kraut_centric> xsd:decimal </VRPTx:R_kraut_centric> [0..1]
<VRPTx:d_res_high> xsd:decimal </VRPTx:d_res_high> [0..1]
<VRPTx:d_res_low> xsd:decimal </VRPTx:d_res_low> [0..1]
<VRPTx:fom> xsd:decimal </VRPTx:fom> [0..1]
<VRPTx:fom_acentric> xsd:decimal </VRPTx:fom_acentric> [0..1]
<VRPTx:fom_centric> xsd:decimal </VRPTx:fom_centric> [0..1]
<VRPTx:loc> xsd:decimal </VRPTx:loc> [0..1]
<VRPTx:loc_acentric> xsd:decimal </VRPTx:loc_acentric> [0..1]
<VRPTx:loc_centric> xsd:decimal </VRPTx:loc_centric> [0..1]
<VRPTx:number_of_sites> xsd:int </VRPTx:number_of_sites> [0..1]
<VRPTx:power> xsd:decimal </VRPTx:power> [0..1]
<VRPTx:power_acentric> xsd:decimal </VRPTx:power_acentric> [0..1]
<VRPTx:power_centric> xsd:decimal </VRPTx:power_centric> [0..1]
<VRPTx:reflns> xsd:int </VRPTx:reflns> [0..1]
<VRPTx:reflns_acentric> xsd:int </VRPTx:reflns_acentric> [0..1]
<VRPTx:reflns_centric> xsd:int </VRPTx:reflns_centric> [0..1]
End All
</VRPTx:pdbx_phasing_MAD_set>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_phasing_MAD_setType">
<xsd:sequence>
<xsd:element name="pdbx_phasing_MAD_set" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_cullis" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_cullis_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_cullis_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_kraut" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_kraut_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_kraut_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="d_res_high" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="d_res_low" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="loc" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="loc_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="loc_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_of_sites" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_acentric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_centric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_phasing_MAD_set_shellType

Super-types: None
Sub-types: None
Name pdbx_phasing_MAD_set_shellType
Abstract no
Documentation The same as category pdbx_phasing_MAD_set, but broken into shells. Example 1 - three wavelengths (SHARP example) <VRPTx:pdbx_phasing_MAD_set_shellCategory> <VRPTx:pdbx_phasing_MAD_set_shell d_res_high="7.77" d_res_low="22.60" id="ISO_1"> <VRPTx:R_cullis_acentric>0.000</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:power_acentric>0.000</VRPTx:power_acentric> <VRPTx:power_centric>0.000</VRPTx:power_centric> <VRPTx:reflns_acentric>64</VRPTx:reflns_acentric> <VRPTx:reflns_centric>23</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set_shell> <VRPTx:pdbx_phasing_MAD_set_shell d_res_high="5.67" d_res_low="7.77" id="ISO_1"> <VRPTx:R_cullis_acentric>0.000</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:power_acentric>0.000</VRPTx:power_acentric> <VRPTx:power_centric>0.000</VRPTx:power_centric> <VRPTx:reflns_acentric>130</VRPTx:reflns_acentric> <VRPTx:reflns_centric>32</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set_shell> <VRPTx:pdbx_phasing_MAD_set_shell d_res_high="4.68" d_res_low="5.67" id="ISO_1"> <VRPTx:R_cullis_acentric>0.000</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:power_acentric>0.000</VRPTx:power_acentric> <VRPTx:power_centric>0.000</VRPTx:power_centric> <VRPTx:reflns_acentric>182</VRPTx:reflns_acentric> <VRPTx:reflns_centric>27</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set_shell> <VRPTx:pdbx_phasing_MAD_set_shell d_res_high="4.07" d_res_low="4.68" id="ISO_1"> <VRPTx:R_cullis_acentric>0.000</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:power_acentric>0.000</VRPTx:power_acentric> <VRPTx:power_centric>0.000</VRPTx:power_centric> <VRPTx:reflns_acentric>207</VRPTx:reflns_acentric> <VRPTx:reflns_centric>24</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set_shell> <VRPTx:pdbx_phasing_MAD_set_shell d_res_high="7.77" d_res_low="22.60" id="ANO_1"> <VRPTx:R_cullis_acentric>0.610</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:power_acentric>1.804</VRPTx:power_acentric> <VRPTx:power_centric>0.000</VRPTx:power_centric> <VRPTx:reflns_acentric>62</VRPTx:reflns_acentric> <VRPTx:reflns_centric>0</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set_shell> <VRPTx:pdbx_phasing_MAD_set_shell d_res_high="5.67" d_res_low="7.77" id="ANO_1"> <VRPTx:R_cullis_acentric>0.532</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:power_acentric>2.382</VRPTx:power_acentric> <VRPTx:power_centric>0.000</VRPTx:power_centric> <VRPTx:reflns_acentric>129</VRPTx:reflns_acentric> <VRPTx:reflns_centric>0</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set_shell> <VRPTx:pdbx_phasing_MAD_set_shell d_res_high="4.68" d_res_low="5.67" id="ANO_1"> <VRPTx:R_cullis_acentric>0.673</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:power_acentric>1.858</VRPTx:power_acentric> <VRPTx:power_centric>0.000</VRPTx:power_centric> <VRPTx:reflns_acentric>178</VRPTx:reflns_acentric> <VRPTx:reflns_centric>0</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set_shell> <VRPTx:pdbx_phasing_MAD_set_shell d_res_high="4.07" d_res_low="4.68" id="ANO_1"> <VRPTx:R_cullis_acentric>0.755</VRPTx:R_cullis_acentric> <VRPTx:R_cullis_centric>0.000</VRPTx:R_cullis_centric> <VRPTx:power_acentric>1.605</VRPTx:power_acentric> <VRPTx:power_centric>0.000</VRPTx:power_centric> <VRPTx:reflns_acentric>204</VRPTx:reflns_acentric> <VRPTx:reflns_centric>0</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_set_shell> </VRPTx:pdbx_phasing_MAD_set_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_phasing_MAD_set_shell.html.
XML Instance Representation
<...>
<VRPTx:pdbx_phasing_MAD_set_shell
d_res_high=" xsd:decimal [1]"
d_res_low=" xsd:decimal [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_cullis> xsd:decimal </VRPTx:R_cullis> [0..1]
<VRPTx:R_cullis_acentric> xsd:decimal </VRPTx:R_cullis_acentric> [0..1]
<VRPTx:R_cullis_centric> xsd:decimal </VRPTx:R_cullis_centric> [0..1]
<VRPTx:R_kraut> xsd:decimal </VRPTx:R_kraut> [0..1]
<VRPTx:R_kraut_acentric> xsd:decimal </VRPTx:R_kraut_acentric> [0..1]
<VRPTx:R_kraut_centric> xsd:decimal </VRPTx:R_kraut_centric> [0..1]
<VRPTx:fom> xsd:decimal </VRPTx:fom> [0..1]
<VRPTx:fom_acentric> xsd:decimal </VRPTx:fom_acentric> [0..1]
<VRPTx:fom_centric> xsd:decimal </VRPTx:fom_centric> [0..1]
<VRPTx:loc> xsd:decimal </VRPTx:loc> [0..1]
<VRPTx:loc_acentric> xsd:decimal </VRPTx:loc_acentric> [0..1]
<VRPTx:loc_centric> xsd:decimal </VRPTx:loc_centric> [0..1]
<VRPTx:power> xsd:decimal </VRPTx:power> [0..1]
<VRPTx:power_acentric> xsd:decimal </VRPTx:power_acentric> [0..1]
<VRPTx:power_centric> xsd:decimal </VRPTx:power_centric> [0..1]
<VRPTx:reflns> xsd:int </VRPTx:reflns> [0..1]
<VRPTx:reflns_acentric> xsd:int </VRPTx:reflns_acentric> [0..1]
<VRPTx:reflns_centric> xsd:int </VRPTx:reflns_centric> [0..1]
End All
</VRPTx:pdbx_phasing_MAD_set_shell>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_phasing_MAD_set_shellType">
<xsd:sequence>
<xsd:element name="pdbx_phasing_MAD_set_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_cullis" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_cullis_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_cullis_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_kraut" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_kraut_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_kraut_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="loc" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="loc_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="loc_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_acentric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_centric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="d_res_high" type=" xsd:decimal " use="required"/>
<xsd:attribute name="d_res_low" type=" xsd:decimal " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_phasing_MAD_set_siteType

Super-types: None
Sub-types: None
Name pdbx_phasing_MAD_set_siteType
Abstract no
Documentation Record the details (coordinates etc.) of anomalous scatters. Example 1 - anomalous scatters is Se <VRPTx:pdbx_phasing_MAD_set_siteCategory> <VRPTx:pdbx_phasing_MAD_set_site id="1"> <VRPTx:Cartn_x>25.9407</VRPTx:Cartn_x> <VRPTx:Cartn_y>-0.103471</VRPTx:Cartn_y> <VRPTx:Cartn_z>17.4094</VRPTx:Cartn_z> <VRPTx:atom_type_symbol>SE</VRPTx:atom_type_symbol> <VRPTx:b_iso>15.2561</VRPTx:b_iso> <VRPTx:occupancy>1</VRPTx:occupancy> </VRPTx:pdbx_phasing_MAD_set_site> <VRPTx:pdbx_phasing_MAD_set_site id="2"> <VRPTx:Cartn_x>30.6534</VRPTx:Cartn_x> <VRPTx:Cartn_y>6.62359</VRPTx:Cartn_y> <VRPTx:Cartn_z>9.93063</VRPTx:Cartn_z> <VRPTx:atom_type_symbol>SE</VRPTx:atom_type_symbol> <VRPTx:b_iso>12.9102</VRPTx:b_iso> <VRPTx:occupancy>1</VRPTx:occupancy> </VRPTx:pdbx_phasing_MAD_set_site> <VRPTx:pdbx_phasing_MAD_set_site id="3"> <VRPTx:Cartn_x>-3.26506</VRPTx:Cartn_x> <VRPTx:Cartn_y>15.5546</VRPTx:Cartn_y> <VRPTx:Cartn_z>53.9529</VRPTx:Cartn_z> <VRPTx:atom_type_symbol>SE</VRPTx:atom_type_symbol> <VRPTx:b_iso>30.5239</VRPTx:b_iso> <VRPTx:occupancy>1</VRPTx:occupancy> </VRPTx:pdbx_phasing_MAD_set_site> </VRPTx:pdbx_phasing_MAD_set_siteCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_phasing_MAD_set_site.html.
XML Instance Representation
<...>
<VRPTx:pdbx_phasing_MAD_set_site
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:Cartn_x> xsd:decimal </VRPTx:Cartn_x> [0..1]
<VRPTx:Cartn_x_esd> xsd:decimal </VRPTx:Cartn_x_esd> [0..1]
<VRPTx:Cartn_y> xsd:decimal </VRPTx:Cartn_y> [0..1]
<VRPTx:Cartn_y_esd> xsd:decimal </VRPTx:Cartn_y_esd> [0..1]
<VRPTx:Cartn_z> xsd:decimal </VRPTx:Cartn_z> [0..1]
<VRPTx:Cartn_z_esd> xsd:decimal </VRPTx:Cartn_z_esd> [0..1]
<VRPTx:atom_type_symbol> xsd:string </VRPTx:atom_type_symbol> [0..1]
<VRPTx:b_iso> xsd:decimal </VRPTx:b_iso> [0..1]
<VRPTx:b_iso_esd> xsd:decimal </VRPTx:b_iso_esd> [0..1]
<VRPTx:fract_x> xsd:decimal </VRPTx:fract_x> [0..1]
<VRPTx:fract_x_esd> xsd:decimal </VRPTx:fract_x_esd> [0..1]
<VRPTx:fract_y> xsd:decimal </VRPTx:fract_y> [0..1]
<VRPTx:fract_y_esd> xsd:decimal </VRPTx:fract_y_esd> [0..1]
<VRPTx:fract_z> xsd:decimal </VRPTx:fract_z> [0..1]
<VRPTx:fract_z_esd> xsd:decimal </VRPTx:fract_z_esd> [0..1]
<VRPTx:occupancy> xsd:decimal </VRPTx:occupancy> [0..1]
<VRPTx:occupancy_esd> xsd:decimal </VRPTx:occupancy_esd> [0..1]
<VRPTx:occupancy_iso> xsd:decimal </VRPTx:occupancy_iso> [0..1]
<VRPTx:set_id> xsd:string </VRPTx:set_id> [0..1]
End All
</VRPTx:pdbx_phasing_MAD_set_site>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_phasing_MAD_set_siteType">
<xsd:sequence>
<xsd:element name="pdbx_phasing_MAD_set_site" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Cartn_x" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Cartn_x_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Cartn_y" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Cartn_y_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Cartn_z" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Cartn_z_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="atom_type_symbol" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="b_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="b_iso_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_x" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_x_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_y" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_y_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_z" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_z_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="set_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_phasing_MAD_shellType

Super-types: None
Sub-types: None
Name pdbx_phasing_MAD_shellType
Abstract no
Documentation Data items in the PDBX_PHASING_MAD_SHELL category record details about the phasing of the structure, when methods involving multiple anomalous dispersion techniques are involved (note: the values are overall, but broken down into shells of resolution) Example 1 - <VRPTx:pdbx_phasing_MAD_shellCategory> <VRPTx:pdbx_phasing_MAD_shell d_res_high="7.77" d_res_low="22.60"> <VRPTx:fom_acentric>0.886</VRPTx:fom_acentric> <VRPTx:fom_centric>0.641</VRPTx:fom_centric> <VRPTx:reflns_acentric>64</VRPTx:reflns_acentric> <VRPTx:reflns_centric>23</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_shell> <VRPTx:pdbx_phasing_MAD_shell d_res_high="5.67" d_res_low="7.77"> <VRPTx:fom_acentric>0.863</VRPTx:fom_acentric> <VRPTx:fom_centric>0.642</VRPTx:fom_centric> <VRPTx:reflns_acentric>132</VRPTx:reflns_acentric> <VRPTx:reflns_centric>32</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_shell> <VRPTx:pdbx_phasing_MAD_shell d_res_high="4.68" d_res_low="5.67"> <VRPTx:fom_acentric>0.842</VRPTx:fom_acentric> <VRPTx:fom_centric>0.737</VRPTx:fom_centric> <VRPTx:reflns_acentric>182</VRPTx:reflns_acentric> <VRPTx:reflns_centric>27</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_shell> <VRPTx:pdbx_phasing_MAD_shell d_res_high="4.07" d_res_low="4.68"> <VRPTx:fom_acentric>0.789</VRPTx:fom_acentric> <VRPTx:fom_centric>0.682</VRPTx:fom_centric> <VRPTx:reflns_acentric>209</VRPTx:reflns_acentric> <VRPTx:reflns_centric>24</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_shell> <VRPTx:pdbx_phasing_MAD_shell d_res_high="3.65" d_res_low="4.07"> <VRPTx:fom_acentric>0.772</VRPTx:fom_acentric> <VRPTx:fom_centric>0.633</VRPTx:fom_centric> <VRPTx:reflns_acentric>246</VRPTx:reflns_acentric> <VRPTx:reflns_centric>27</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_shell> <VRPTx:pdbx_phasing_MAD_shell d_res_high="3.34" d_res_low="3.65"> <VRPTx:fom_acentric>0.752</VRPTx:fom_acentric> <VRPTx:fom_centric>0.700</VRPTx:fom_centric> <VRPTx:reflns_acentric>260</VRPTx:reflns_acentric> <VRPTx:reflns_centric>31</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_MAD_shell> </VRPTx:pdbx_phasing_MAD_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_phasing_MAD_shell.html.
XML Instance Representation
<...>
<VRPTx:pdbx_phasing_MAD_shell
d_res_high=" xsd:decimal [1]"
d_res_low=" xsd:decimal [1]"> [0..*]
Start All [1]
<VRPTx:R_cullis> xsd:decimal </VRPTx:R_cullis> [0..1]
<VRPTx:R_cullis_acentric> xsd:decimal </VRPTx:R_cullis_acentric> [0..1]
<VRPTx:R_cullis_centric> xsd:decimal </VRPTx:R_cullis_centric> [0..1]
<VRPTx:R_kraut> xsd:decimal </VRPTx:R_kraut> [0..1]
<VRPTx:R_kraut_acentric> xsd:decimal </VRPTx:R_kraut_acentric> [0..1]
<VRPTx:R_kraut_centric> xsd:decimal </VRPTx:R_kraut_centric> [0..1]
<VRPTx:fom> xsd:decimal </VRPTx:fom> [0..1]
<VRPTx:fom_acentric> xsd:decimal </VRPTx:fom_acentric> [0..1]
<VRPTx:fom_centric> xsd:decimal </VRPTx:fom_centric> [0..1]
<VRPTx:loc> xsd:decimal </VRPTx:loc> [0..1]
<VRPTx:loc_acentric> xsd:decimal </VRPTx:loc_acentric> [0..1]
<VRPTx:loc_centric> xsd:decimal </VRPTx:loc_centric> [0..1]
<VRPTx:power> xsd:decimal </VRPTx:power> [0..1]
<VRPTx:power_acentric> xsd:decimal </VRPTx:power_acentric> [0..1]
<VRPTx:power_centric> xsd:decimal </VRPTx:power_centric> [0..1]
<VRPTx:reflns> xsd:int </VRPTx:reflns> [0..1]
<VRPTx:reflns_acentric> xsd:decimal </VRPTx:reflns_acentric> [0..1]
<VRPTx:reflns_centric> xsd:int </VRPTx:reflns_centric> [0..1]
End All
</VRPTx:pdbx_phasing_MAD_shell>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_phasing_MAD_shellType">
<xsd:sequence>
<xsd:element name="pdbx_phasing_MAD_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_cullis" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_cullis_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_cullis_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_kraut" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_kraut_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_kraut_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="loc" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="loc_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="loc_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_centric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="d_res_high" type=" xsd:decimal " use="required"/>
<xsd:attribute name="d_res_low" type=" xsd:decimal " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_phasing_MRType

Super-types: None
Sub-types: None
Name pdbx_phasing_MRType
Abstract no
Documentation Data items in the PDBX_PHASING_MR category record details about molecular replacement. Example 1 - molecular replacement example from program CNS. <VRPTx:pdbx_phasing_MRCategory> <VRPTx:pdbx_phasing_MR entry_id="ABC001"> <VRPTx:correlation_coeff_Fo_to_Fc>0.586</VRPTx:correlation_coeff_Fo_to_Fc> <VRPTx:d_res_high_rotation>3.8</VRPTx:d_res_high_rotation> <VRPTx:d_res_high_translation>4.0</VRPTx:d_res_high_translation> <VRPTx:d_res_low_rotation>13.0</VRPTx:d_res_low_rotation> <VRPTx:d_res_low_translation>15.0</VRPTx:d_res_low_translation> <VRPTx:method_rotation>real-space rotation search</VRPTx:method_rotation> <VRPTx:method_translation>gerneral using PC-refinement= e2e2</VRPTx:method_translation> <VRPTx:packing>0.3086</VRPTx:packing> <VRPTx:reflns_percent_rotation>97.8</VRPTx:reflns_percent_rotation> <VRPTx:reflns_percent_translation>97.7</VRPTx:reflns_percent_translation> <VRPTx:sigma_F_rotation>1.0</VRPTx:sigma_F_rotation> <VRPTx:sigma_F_translation>0</VRPTx:sigma_F_translation> </VRPTx:pdbx_phasing_MR> </VRPTx:pdbx_phasing_MRCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_phasing_MR.html.
XML Instance Representation
<...>
<VRPTx:pdbx_phasing_MR
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_factor> xsd:decimal </VRPTx:R_factor> [0..1]
<VRPTx:R_rigid_body> xsd:decimal </VRPTx:R_rigid_body> [0..1]
<VRPTx:correlation_coeff_Fo_to_Fc> xsd:decimal </VRPTx:correlation_coeff_Fo_to_Fc> [0..1]
<VRPTx:correlation_coeff_Io_to_Ic> xsd:decimal </VRPTx:correlation_coeff_Io_to_Ic> [0..1]
<VRPTx:d_res_high_rotation> xsd:decimal </VRPTx:d_res_high_rotation> [0..1]
<VRPTx:d_res_high_translation> xsd:decimal </VRPTx:d_res_high_translation> [0..1]
<VRPTx:d_res_low_rotation> xsd:decimal </VRPTx:d_res_low_rotation> [0..1]
<VRPTx:d_res_low_translation> xsd:decimal </VRPTx:d_res_low_translation> [0..1]
<VRPTx:method_rotation> xsd:string </VRPTx:method_rotation> [0..1]
<VRPTx:method_translation> xsd:string </VRPTx:method_translation> [0..1]
<VRPTx:model_details> xsd:string </VRPTx:model_details> [0..1]
<VRPTx:native_set_id> xsd:string </VRPTx:native_set_id> [0..1]
<VRPTx:packing> xsd:decimal </VRPTx:packing> [0..1]
<VRPTx:reflns_percent_rotation> xsd:decimal </VRPTx:reflns_percent_rotation> [0..1]
<VRPTx:reflns_percent_translation> xsd:decimal </VRPTx:reflns_percent_translation> [0..1]
<VRPTx:sigma_F_rotation> xsd:decimal </VRPTx:sigma_F_rotation> [0..1]
<VRPTx:sigma_F_translation> xsd:decimal </VRPTx:sigma_F_translation> [0..1]
<VRPTx:sigma_I_rotation> xsd:decimal </VRPTx:sigma_I_rotation> [0..1]
<VRPTx:sigma_I_translation> xsd:decimal </VRPTx:sigma_I_translation> [0..1]
End All
</VRPTx:pdbx_phasing_MR>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_phasing_MRType">
<xsd:sequence>
<xsd:element name="pdbx_phasing_MR" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_factor" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_rigid_body" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation_coeff_Fo_to_Fc" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation_coeff_Io_to_Ic" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="d_res_high_rotation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="d_res_high_translation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="d_res_low_rotation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="d_res_low_translation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method_rotation" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method_translation" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="model_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="native_set_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="packing" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_percent_rotation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_percent_translation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sigma_F_rotation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sigma_F_translation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sigma_I_rotation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sigma_I_translation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_phasing_dmType

Super-types: None
Sub-types: None
Name pdbx_phasing_dmType
Abstract no
Documentation Data items in the PDBX_PHASING_DM category record details about density modification Example 1 - density modification from resolve <VRPTx:pdbx_phasing_dmCategory> <VRPTx:pdbx_phasing_dm entry_id="ABC001"> <VRPTx:fom>0.85</VRPTx:fom> <VRPTx:fom_acentric>0.85</VRPTx:fom_acentric> <VRPTx:fom_centric>0.79</VRPTx:fom_centric> <VRPTx:reflns>12486</VRPTx:reflns> <VRPTx:reflns_acentric>11351</VRPTx:reflns_acentric> <VRPTx:reflns_centric>1135</VRPTx:reflns_centric> </VRPTx:pdbx_phasing_dm> </VRPTx:pdbx_phasing_dmCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_phasing_dm.html.
XML Instance Representation
<...>
<VRPTx:pdbx_phasing_dm
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:delta_phi_final> xsd:decimal </VRPTx:delta_phi_final> [0..1]
<VRPTx:delta_phi_initial> xsd:decimal </VRPTx:delta_phi_initial> [0..1]
<VRPTx:fom> xsd:decimal </VRPTx:fom> [0..1]
<VRPTx:fom_acentric> xsd:decimal </VRPTx:fom_acentric> [0..1]
<VRPTx:fom_centric> xsd:decimal </VRPTx:fom_centric> [0..1]
<VRPTx:mask_type> xsd:string </VRPTx:mask_type> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:reflns> xsd:int </VRPTx:reflns> [0..1]
<VRPTx:reflns_acentric> xsd:int </VRPTx:reflns_acentric> [0..1]
<VRPTx:reflns_centric> xsd:int </VRPTx:reflns_centric> [0..1]
End All
</VRPTx:pdbx_phasing_dm>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_phasing_dmType">
<xsd:sequence>
<xsd:element name="pdbx_phasing_dm" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="delta_phi_final" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="delta_phi_initial" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mask_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_acentric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_centric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_phasing_dm_shellType

Super-types: None
Sub-types: None
Name pdbx_phasing_dm_shellType
Abstract no
Documentation Data items in the PDBX_PHASING_DM_SHELL category record details about density modification in resolution shell. Example 1 - density modification with shells <VRPTx:pdbx_phasing_dm_shellCategory> <VRPTx:pdbx_phasing_dm_shell d_res_high="7.73" d_res_low="100.00"> <VRPTx:delta_phi_final>24.7</VRPTx:delta_phi_final> <VRPTx:fom>0.879</VRPTx:fom> <VRPTx:reflns>502</VRPTx:reflns> </VRPTx:pdbx_phasing_dm_shell> <VRPTx:pdbx_phasing_dm_shell d_res_high="6.24" d_res_low="7.73"> <VRPTx:delta_phi_final>29.2</VRPTx:delta_phi_final> <VRPTx:fom>0.857</VRPTx:fom> <VRPTx:reflns>506</VRPTx:reflns> </VRPTx:pdbx_phasing_dm_shell> <VRPTx:pdbx_phasing_dm_shell d_res_high="5.50" d_res_low="6.24"> <VRPTx:delta_phi_final>29.2</VRPTx:delta_phi_final> <VRPTx:fom>0.838</VRPTx:fom> <VRPTx:reflns>504</VRPTx:reflns> </VRPTx:pdbx_phasing_dm_shell> <VRPTx:pdbx_phasing_dm_shell d_res_high="5.02" d_res_low="5.50"> <VRPTx:delta_phi_final>25.3</VRPTx:delta_phi_final> <VRPTx:fom>0.851</VRPTx:fom> <VRPTx:reflns>502</VRPTx:reflns> </VRPTx:pdbx_phasing_dm_shell> <VRPTx:pdbx_phasing_dm_shell d_res_high="4.67" d_res_low="5.02"> <VRPTx:delta_phi_final>22.7</VRPTx:delta_phi_final> <VRPTx:fom>0.831</VRPTx:fom> <VRPTx:reflns>503</VRPTx:reflns> </VRPTx:pdbx_phasing_dm_shell> </VRPTx:pdbx_phasing_dm_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_phasing_dm_shell.html.
XML Instance Representation
<...>
<VRPTx:pdbx_phasing_dm_shell
d_res_high=" xsd:decimal [1]"
d_res_low=" xsd:decimal [1]"> [0..*]
Start All [1]
<VRPTx:delta_phi_final> xsd:decimal </VRPTx:delta_phi_final> [0..1]
<VRPTx:delta_phi_initial> xsd:decimal </VRPTx:delta_phi_initial> [0..1]
<VRPTx:fom> xsd:decimal </VRPTx:fom> [0..1]
<VRPTx:fom_acentric> xsd:decimal </VRPTx:fom_acentric> [0..1]
<VRPTx:fom_centric> xsd:decimal </VRPTx:fom_centric> [0..1]
<VRPTx:reflns> xsd:int </VRPTx:reflns> [0..1]
<VRPTx:reflns_acentric> xsd:int </VRPTx:reflns_acentric> [0..1]
<VRPTx:reflns_centric> xsd:int </VRPTx:reflns_centric> [0..1]
End All
</VRPTx:pdbx_phasing_dm_shell>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_phasing_dm_shellType">
<xsd:sequence>
<xsd:element name="pdbx_phasing_dm_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="delta_phi_final" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="delta_phi_initial" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fom_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_acentric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns_centric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="d_res_high" type=" xsd:decimal " use="required"/>
<xsd:attribute name="d_res_low" type=" xsd:decimal " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_point_symmetryType

Super-types: None
Sub-types: None
Name pdbx_point_symmetryType
Abstract no
Documentation Data items in the PDBX_POINT_SYMMETRY category record details about the point symmetry group associated with this entry. Example 1 - <VRPTx:pdbx_point_symmetryCategory> <VRPTx:pdbx_point_symmetry entry_id="1ABC"> <VRPTx:H-M_notation>532</VRPTx:H-M_notation> <VRPTx:Schoenflies_symbol>I</VRPTx:Schoenflies_symbol> </VRPTx:pdbx_point_symmetry> </VRPTx:pdbx_point_symmetryCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_point_symmetry.html.
XML Instance Representation
<...>
<VRPTx:pdbx_point_symmetry
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:H-M_notation> xsd:string </VRPTx:H-M_notation> [0..1]
<VRPTx:Schoenflies_symbol> xsd:string (value comes from list: {'I'|'O'|'T'|'C'|'D'}) </VRPTx:Schoenflies_symbol> [1]
<VRPTx:circular_symmetry> xsd:int (value >= 1) </VRPTx:circular_symmetry> [0..1]
End All
</VRPTx:pdbx_point_symmetry>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_point_symmetryType">
<xsd:sequence>
<xsd:element name="pdbx_point_symmetry" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="H-M_notation" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Schoenflies_symbol" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="I"/>
<xsd:enumeration value="O"/>
<xsd:enumeration value="T"/>
<xsd:enumeration value="C"/>
<xsd:enumeration value="D"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="circular_symmetry" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_poly_seq_schemeType

Super-types: None
Sub-types: None
Name pdbx_poly_seq_schemeType
Abstract no
Documentation The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature mapping for polymer entities. Example 1 - based on NDB entry DDFB25 <VRPTx:pdbx_poly_seq_schemeCategory> <VRPTx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DC" seq_id="1"> <VRPTx:auth_mon_id>DC</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>1</VRPTx:auth_seq_num> <VRPTx:ndb_seq_num>1</VRPTx:ndb_seq_num> <VRPTx:pdb_ins_code xsi:nil="true" /> <VRPTx:pdb_mon_id>DC</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>1</VRPTx:pdb_seq_num> <VRPTx:pdb_strand_id>A</VRPTx:pdb_strand_id> </VRPTx:pdbx_poly_seq_scheme> <VRPTx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DG" seq_id="2"> <VRPTx:auth_mon_id>DG</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>2</VRPTx:auth_seq_num> <VRPTx:ndb_seq_num>2</VRPTx:ndb_seq_num> <VRPTx:pdb_ins_code xsi:nil="true" /> <VRPTx:pdb_mon_id>DG</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>2</VRPTx:pdb_seq_num> <VRPTx:pdb_strand_id>A</VRPTx:pdb_strand_id> </VRPTx:pdbx_poly_seq_scheme> <VRPTx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DT" seq_id="3"> <VRPTx:auth_mon_id>DT</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>3</VRPTx:auth_seq_num> <VRPTx:ndb_seq_num>3</VRPTx:ndb_seq_num> <VRPTx:pdb_ins_code xsi:nil="true" /> <VRPTx:pdb_mon_id>DT</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>3</VRPTx:pdb_seq_num> <VRPTx:pdb_strand_id>A</VRPTx:pdb_strand_id> </VRPTx:pdbx_poly_seq_scheme> <VRPTx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DA" seq_id="4"> <VRPTx:auth_mon_id>DA</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>4</VRPTx:auth_seq_num> <VRPTx:ndb_seq_num>4</VRPTx:ndb_seq_num> <VRPTx:pdb_ins_code xsi:nil="true" /> <VRPTx:pdb_mon_id>DA</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>4</VRPTx:pdb_seq_num> <VRPTx:pdb_strand_id>A</VRPTx:pdb_strand_id> </VRPTx:pdbx_poly_seq_scheme> <VRPTx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DC" seq_id="5"> <VRPTx:auth_mon_id>DC</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>5</VRPTx:auth_seq_num> <VRPTx:ndb_seq_num>5</VRPTx:ndb_seq_num> <VRPTx:pdb_ins_code xsi:nil="true" /> <VRPTx:pdb_mon_id>DC</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>5</VRPTx:pdb_seq_num> <VRPTx:pdb_strand_id>A</VRPTx:pdb_strand_id> </VRPTx:pdbx_poly_seq_scheme> <VRPTx:pdbx_poly_seq_scheme asym_id="A" entity_id="1" mon_id="DG" seq_id="6"> <VRPTx:auth_mon_id>DG</VRPTx:auth_mon_id> <VRPTx:auth_seq_num>6</VRPTx:auth_seq_num> <VRPTx:ndb_seq_num>6</VRPTx:ndb_seq_num> <VRPTx:pdb_ins_code xsi:nil="true" /> <VRPTx:pdb_mon_id>DG</VRPTx:pdb_mon_id> <VRPTx:pdb_seq_num>6</VRPTx:pdb_seq_num> <VRPTx:pdb_strand_id>A</VRPTx:pdb_strand_id> </VRPTx:pdbx_poly_seq_scheme> </VRPTx:pdbx_poly_seq_schemeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_poly_seq_scheme.html.
XML Instance Representation
<...>
<VRPTx:pdbx_poly_seq_scheme
asym_id=" xsd:string [1]"
entity_id=" xsd:string [1]"
mon_id=" xsd:string [1]"
seq_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:auth_mon_id> xsd:string </VRPTx:auth_mon_id> [0..1]
<VRPTx:auth_seq_num> xsd:string </VRPTx:auth_seq_num> [0..1]
<VRPTx:hetero> xsd:string (value comes from list: {'no'|'n'|'yes'|'y'}) </VRPTx:hetero> [0..1]
<VRPTx:ndb_seq_num> xsd:int </VRPTx:ndb_seq_num> [0..1]
<VRPTx:pdb_ins_code> xsd:string </VRPTx:pdb_ins_code> [0..1]
<VRPTx:pdb_mon_id> xsd:string </VRPTx:pdb_mon_id> [0..1]
<VRPTx:pdb_seq_num> xsd:string </VRPTx:pdb_seq_num> [0..1]
<VRPTx:pdb_strand_id> xsd:string </VRPTx:pdb_strand_id> [0..1]
End All
</VRPTx:pdbx_poly_seq_scheme>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_poly_seq_schemeType">
<xsd:sequence>
<xsd:element name="pdbx_poly_seq_scheme" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="auth_mon_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_num" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="hetero" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="no"/>
<xsd:enumeration value="n"/>
<xsd:enumeration value="yes"/>
<xsd:enumeration value="y"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ndb_seq_num" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_mon_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_seq_num" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_strand_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
<xsd:attribute name="mon_id" type=" xsd:string " use="required"/>
<xsd:attribute name="seq_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_re_refinementType

Super-types: None
Sub-types: None
Name pdbx_re_refinementType
Abstract no
Documentation Describes the origin of the experimental data used in this entry. Example 1 - <VRPTx:pdbx_re_refinementCategory> <VRPTx:pdbx_re_refinement entry_id="1ABC"> <VRPTx:citation_id>2</VRPTx:citation_id> <VRPTx:details>Re-refinement of data from entry 1ABC</VRPTx:details> </VRPTx:pdbx_re_refinement> </VRPTx:pdbx_re_refinementCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_re_refinement.html.
XML Instance Representation
<...>
<VRPTx:pdbx_re_refinement
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:citation_id> xsd:string </VRPTx:citation_id> [1]
<VRPTx:details> xsd:string </VRPTx:details> [1]
End All
</VRPTx:pdbx_re_refinement>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_re_refinementType">
<xsd:sequence>
<xsd:element name="pdbx_re_refinement" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="citation_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_refineType

Super-types: None
Sub-types: None
Name pdbx_refineType
Abstract no
Documentation Data items in the PDBX_REFINE category record details about additional structure refinement parameters which are needed to complete legacy REMARK 3 refinement templates in PDB format files. Example 1 - PDB placeholders for refinement program SHELX <VRPTx:pdbx_refineCategory> <VRPTx:pdbx_refine entry_id="ABC001" pdbx_refine_id="x-ray"> <VRPTx:R_factor_all_4sig_cutoff>0.174</VRPTx:R_factor_all_4sig_cutoff> <VRPTx:R_factor_obs_4sig_cutoff>0.169</VRPTx:R_factor_obs_4sig_cutoff> <VRPTx:free_R_factor_4sig_cutoff>0.216</VRPTx:free_R_factor_4sig_cutoff> <VRPTx:free_R_val_test_set_ct_4sig_cutoff>164</VRPTx:free_R_val_test_set_ct_4sig_cutoff> <VRPTx:free_R_val_test_set_size_perc_4sig_cutoff>1.29</VRPTx:free_R_val_test_set_size_perc_4sig_cutoff> <VRPTx:number_reflns_obs_4sig_cutoff>1263</VRPTx:number_reflns_obs_4sig_cutoff> </VRPTx:pdbx_refine> </VRPTx:pdbx_refineCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_refine.html.
XML Instance Representation
<...>
<VRPTx:pdbx_refine
entry_id=" xsd:string [1]"
pdbx_refine_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_factor_all_4sig_cutoff> xsd:decimal </VRPTx:R_factor_all_4sig_cutoff> [0..1]
<VRPTx:R_factor_all_no_cutoff> xsd:decimal </VRPTx:R_factor_all_no_cutoff> [0..1]
<VRPTx:R_factor_obs_4sig_cutoff> xsd:decimal </VRPTx:R_factor_obs_4sig_cutoff> [0..1]
<VRPTx:R_factor_obs_no_cutoff> xsd:decimal </VRPTx:R_factor_obs_no_cutoff> [0..1]
<VRPTx:free_R_error_no_cutoff> xsd:decimal </VRPTx:free_R_error_no_cutoff> [0..1]
<VRPTx:free_R_factor_4sig_cutoff> xsd:decimal </VRPTx:free_R_factor_4sig_cutoff> [0..1]
<VRPTx:free_R_factor_no_cutoff> xsd:decimal </VRPTx:free_R_factor_no_cutoff> [0..1]
<VRPTx:free_R_val_4sig_cutoff> xsd:decimal </VRPTx:free_R_val_4sig_cutoff> [0..1]
<VRPTx:free_R_val_test_set_ct_4sig_cutoff> xsd:decimal </VRPTx:free_R_val_test_set_ct_4sig_cutoff> [0..1]
<VRPTx:free_R_val_test_set_ct_no_cutoff> xsd:decimal </VRPTx:free_R_val_test_set_ct_no_cutoff> [0..1]
<VRPTx:free_R_val_test_set_size_perc_4sig_cutoff> xsd:decimal </VRPTx:free_R_val_test_set_size_perc_4sig_cutoff> [0..1]
<VRPTx:free_R_val_test_set_size_perc_no_cutoff> xsd:decimal </VRPTx:free_R_val_test_set_size_perc_no_cutoff> [0..1]
<VRPTx:number_reflns_obs_4sig_cutoff> xsd:decimal </VRPTx:number_reflns_obs_4sig_cutoff> [0..1]
<VRPTx:number_reflns_obs_no_cutoff> xsd:decimal </VRPTx:number_reflns_obs_no_cutoff> [0..1]
End All
</VRPTx:pdbx_refine>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_refineType">
<xsd:sequence>
<xsd:element name="pdbx_refine" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_factor_all_4sig_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_factor_all_no_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_factor_obs_4sig_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_factor_obs_no_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="free_R_error_no_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="free_R_factor_4sig_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="free_R_factor_no_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="free_R_val_4sig_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="free_R_val_test_set_ct_4sig_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="free_R_val_test_set_ct_no_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="free_R_val_test_set_size_perc_4sig_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="free_R_val_test_set_size_perc_no_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_reflns_obs_4sig_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_reflns_obs_no_cutoff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="pdbx_refine_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_refine_componentType

Super-types: None
Sub-types: None
Name pdbx_refine_componentType
Abstract no
Documentation Data items in the PDBX_REFINE_COMPONENT category record statistics of the final model relative to the density map. Example 1 -
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_refine_component.html.
XML Instance Representation
<...>
<VRPTx:pdbx_refine_component
label_alt_id=" xsd:string [1]"
label_asym_id=" xsd:string [1]"
label_comp_id=" xsd:string [1]"
label_seq_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:B_iso> xsd:decimal </VRPTx:B_iso> [0..1]
<VRPTx:B_iso_main_chain> xsd:decimal </VRPTx:B_iso_main_chain> [0..1]
<VRPTx:B_iso_side_chain> xsd:decimal </VRPTx:B_iso_side_chain> [0..1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:connect> xsd:decimal </VRPTx:connect> [0..1]
<VRPTx:correlation> xsd:decimal </VRPTx:correlation> [0..1]
<VRPTx:correlation_main_chain> xsd:decimal </VRPTx:correlation_main_chain> [0..1]
<VRPTx:correlation_side_chain> xsd:decimal </VRPTx:correlation_side_chain> [0..1]
<VRPTx:density_index> xsd:decimal </VRPTx:density_index> [0..1]
<VRPTx:density_index_main_chain> xsd:decimal </VRPTx:density_index_main_chain> [0..1]
<VRPTx:density_index_side_chain> xsd:decimal </VRPTx:density_index_side_chain> [0..1]
<VRPTx:density_ratio> xsd:decimal </VRPTx:density_ratio> [0..1]
<VRPTx:density_ratio_main_chain> xsd:decimal </VRPTx:density_ratio_main_chain> [0..1]
<VRPTx:density_ratio_side_chain> xsd:decimal </VRPTx:density_ratio_side_chain> [0..1]
<VRPTx:real_space_R> xsd:decimal </VRPTx:real_space_R> [0..1]
<VRPTx:real_space_R_main_chain> xsd:decimal </VRPTx:real_space_R_main_chain> [0..1]
<VRPTx:real_space_R_side_chain> xsd:decimal </VRPTx:real_space_R_side_chain> [0..1]
<VRPTx:shift> xsd:decimal </VRPTx:shift> [0..1]
<VRPTx:shift_main_chain> xsd:decimal </VRPTx:shift_main_chain> [0..1]
<VRPTx:shift_side_chain> xsd:decimal </VRPTx:shift_side_chain> [0..1]
End All
</VRPTx:pdbx_refine_component>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_refine_componentType">
<xsd:sequence>
<xsd:element name="pdbx_refine_component" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="B_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="B_iso_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="B_iso_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="connect" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="density_index" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="density_index_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="density_index_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="density_ratio" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="density_ratio_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="density_ratio_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="real_space_R" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="real_space_R_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="real_space_R_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="shift" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="shift_main_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="shift_side_chain" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="label_alt_id" type=" xsd:string " use="required"/>
<xsd:attribute name="label_asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="label_comp_id" type=" xsd:string " use="required"/>
<xsd:attribute name="label_seq_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_refine_tlsType

Super-types: None
Sub-types: None
Name pdbx_refine_tlsType
Abstract no
Documentation Data items in the REFINE_TLS category record details about TLS parameters used in structure refinement. Note that the intention is primarily to describe directly refined TLS parameters, although other methods of obtaining TLS parameters may be covered, see item attribute method in category pdbx_refine_tls
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_refine_tls.html.
XML Instance Representation
<...>
<VRPTx:pdbx_refine_tls
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:L11
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L11>
<VRPTx:L11_esd
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L11_esd>
<VRPTx:L12
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L12>
<VRPTx:L12_esd
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L12_esd>
<VRPTx:L13
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L13>
<VRPTx:L13_esd
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L13_esd>
<VRPTx:L22
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L22>
<VRPTx:L22_esd
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L22_esd>
<VRPTx:L23
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L23>
<VRPTx:L23_esd
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L23_esd>
<VRPTx:L33
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L33>
<VRPTx:L33_esd
units="degrees_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:L33_esd>
<VRPTx:S11
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S11>
<VRPTx:S11_esd
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S11_esd>
<VRPTx:S12
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S12>
<VRPTx:S12_esd
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S12_esd>
<VRPTx:S13
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S13>
<VRPTx:S13_esd
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S13_esd>
<VRPTx:S21
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S21>
<VRPTx:S21_esd
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S21_esd>
<VRPTx:S22
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S22>
<VRPTx:S22_esd
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S22_esd>
<VRPTx:S23
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S23>
<VRPTx:S23_esd
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S23_esd>
<VRPTx:S31
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S31>
<VRPTx:S31_esd
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S31_esd>
<VRPTx:S32
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S32>
<VRPTx:S32_esd
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S32_esd>
<VRPTx:S33
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S33>
<VRPTx:S33_esd
units="angstroms_degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:S33_esd>
<VRPTx:T11
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T11>
<VRPTx:T11_esd
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T11_esd>
<VRPTx:T12
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T12>
<VRPTx:T12_esd
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T12_esd>
<VRPTx:T13
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T13>
<VRPTx:T13_esd
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T13_esd>
<VRPTx:T22
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T22>
<VRPTx:T22_esd
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T22_esd>
<VRPTx:T23
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T23>
<VRPTx:T23_esd
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T23_esd>
<VRPTx:T33
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T33>
<VRPTx:T33_esd
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:T33_esd>
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method> xsd:string (value comes from list: {'refined'|'fitted'}) </VRPTx:method> [0..1]
<VRPTx:origin_x
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:origin_x>
<VRPTx:origin_y
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:origin_y>
<VRPTx:origin_z
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:origin_z>
<VRPTx:pdbx_refine_id> xsd:string </VRPTx:pdbx_refine_id> [1]
End All
</VRPTx:pdbx_refine_tls>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_refine_tlsType">
<xsd:sequence>
<xsd:element name="pdbx_refine_tls" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="L11" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L11_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L12" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L12_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L13" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L13_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L22" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L22_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L23" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L23_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L33" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="L33_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S11" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S11_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S12" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S12_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S13" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S13_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S21" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S21_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S22" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S22_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S23" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S23_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S31" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S31_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S32" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S32_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S33" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="S33_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T11" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T11_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T12" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T12_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T13" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T13_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T22" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T22_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T23" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T23_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T33" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="T33_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="refined"/>
<xsd:enumeration value="fitted"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="origin_x" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="origin_y" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="origin_z" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_refine_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_refine_tls_groupType

Super-types: None
Sub-types: None
Name pdbx_refine_tls_groupType
Abstract no
Documentation Data items in the PDBX_REFINE_TLS_GROUP category record details about a fragment of a TLS group. Properties of the TLS group are recorded in PDBX_REFINE_TLS
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_refine_tls_group.html.
XML Instance Representation
<...>
<VRPTx:pdbx_refine_tls_group
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:beg_PDB_ins_code> xsd:string </VRPTx:beg_PDB_ins_code> [0..1]
<VRPTx:beg_auth_asym_id> xsd:string </VRPTx:beg_auth_asym_id> [0..1]
<VRPTx:beg_auth_seq_id> xsd:string </VRPTx:beg_auth_seq_id> [0..1]
<VRPTx:beg_label_asym_id> xsd:string </VRPTx:beg_label_asym_id> [0..1]
<VRPTx:beg_label_seq_id> xsd:int </VRPTx:beg_label_seq_id> [0..1]
<VRPTx:end_PDB_ins_code> xsd:string </VRPTx:end_PDB_ins_code> [0..1]
<VRPTx:end_auth_asym_id> xsd:string </VRPTx:end_auth_asym_id> [0..1]
<VRPTx:end_auth_seq_id> xsd:string </VRPTx:end_auth_seq_id> [0..1]
<VRPTx:end_label_asym_id> xsd:string </VRPTx:end_label_asym_id> [0..1]
<VRPTx:end_label_seq_id> xsd:int </VRPTx:end_label_seq_id> [0..1]
<VRPTx:pdbx_refine_id> xsd:string </VRPTx:pdbx_refine_id> [1]
<VRPTx:refine_tls_id> xsd:string </VRPTx:refine_tls_id> [1]
<VRPTx:selection> xsd:string </VRPTx:selection> [0..1]
<VRPTx:selection_details> xsd:string </VRPTx:selection_details> [0..1]
End All
</VRPTx:pdbx_refine_tls_group>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_refine_tls_groupType">
<xsd:sequence>
<xsd:element name="pdbx_refine_tls_group" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="beg_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_refine_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="refine_tls_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="selection" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="selection_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_refln_signal_binningType

Super-types: None
Sub-types: None
Name pdbx_refln_signal_binningType
Abstract no
Documentation The binning of the per-reflection signal generated by the software specified by attribute pdbx_signal_software_id. in category reflns If any reflections have a signal >= to the highest threshold specified, an additional bin should be inferred to hold them. Examples 1 - based on an internal STARANISO run <VRPTx:pdbx_refln_signal_binningCategory> <VRPTx:pdbx_refln_signal_binning ordinal="1"> <VRPTx:upper_threshold>1.20</VRPTx:upper_threshold> </VRPTx:pdbx_refln_signal_binning> <VRPTx:pdbx_refln_signal_binning ordinal="2"> <VRPTx:upper_threshold>7.22</VRPTx:upper_threshold> </VRPTx:pdbx_refln_signal_binning> <VRPTx:pdbx_refln_signal_binning ordinal="3"> <VRPTx:upper_threshold>19.00</VRPTx:upper_threshold> </VRPTx:pdbx_refln_signal_binning> <VRPTx:pdbx_refln_signal_binning ordinal="4"> <VRPTx:upper_threshold>36.81</VRPTx:upper_threshold> </VRPTx:pdbx_refln_signal_binning> <VRPTx:pdbx_refln_signal_binning ordinal="5"> <VRPTx:upper_threshold>48.87</VRPTx:upper_threshold> </VRPTx:pdbx_refln_signal_binning> <VRPTx:pdbx_refln_signal_binning ordinal="6"> <VRPTx:upper_threshold>53.84</VRPTx:upper_threshold> </VRPTx:pdbx_refln_signal_binning> <VRPTx:pdbx_refln_signal_binning ordinal="7"> <VRPTx:upper_threshold>57.69</VRPTx:upper_threshold> </VRPTx:pdbx_refln_signal_binning> </VRPTx:pdbx_refln_signal_binningCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_refln_signal_binning.html.
XML Instance Representation
<...>
<VRPTx:pdbx_refln_signal_binning
ordinal=" xsd:int (value >= 0) [1]"> [0..*]
Start All [1]
<VRPTx:upper_threshold> xsd:decimal </VRPTx:upper_threshold> [1]
End All
</VRPTx:pdbx_refln_signal_binning>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_refln_signal_binningType">
<xsd:sequence>
<xsd:element name="pdbx_refln_signal_binning" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="upper_threshold" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="ordinal" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_reflns_twinType

Super-types: None
Sub-types: None
Name pdbx_reflns_twinType
Abstract no
Documentation Details decribing crystallographic twinning. Example 1 - <VRPTx:pdbx_reflns_twinCategory> <VRPTx:pdbx_reflns_twin crystal_id="1" diffrn_id="1" operator="h,-h-k,-l"> <VRPTx:fraction>.43</VRPTx:fraction> <VRPTx:mean_F_square_over_mean_F2>.84</VRPTx:mean_F_square_over_mean_F2> <VRPTx:mean_I2_over_mean_I_square>1.3</VRPTx:mean_I2_over_mean_I_square> <VRPTx:type>merohedral</VRPTx:type> </VRPTx:pdbx_reflns_twin> </VRPTx:pdbx_reflns_twinCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_reflns_twin.html.
XML Instance Representation
<...>
<VRPTx:pdbx_reflns_twin
crystal_id=" xsd:string [1]"
diffrn_id=" xsd:string [1]"
operator=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:domain_id> xsd:string </VRPTx:domain_id> [0..1]
<VRPTx:fraction> xsd:decimal </VRPTx:fraction> [1]
<VRPTx:mean_F_square_over_mean_F2> xsd:decimal </VRPTx:mean_F_square_over_mean_F2> [0..1]
<VRPTx:mean_I2_over_mean_I_square> xsd:decimal </VRPTx:mean_I2_over_mean_I_square> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'merohedral'|'hemihedral'|'non-merohedral'|'pseudo-merohedral'|'epitaxial'|'tetartohedral'}) </VRPTx:type> [0..1]
End All
</VRPTx:pdbx_reflns_twin>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_reflns_twinType">
<xsd:sequence>
<xsd:element name="pdbx_reflns_twin" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="domain_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fraction" type=" xsd:decimal " minOccurs="1" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_F_square_over_mean_F2" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_I2_over_mean_I_square" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="merohedral"/>
<xsd:enumeration value="hemihedral"/>
<xsd:enumeration value="non-merohedral"/>
<xsd:enumeration value="pseudo-merohedral"/>
<xsd:enumeration value="epitaxial"/>
<xsd:enumeration value="tetartohedral"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="crystal_id" type=" xsd:string " use="required"/>
<xsd:attribute name="diffrn_id" type=" xsd:string " use="required"/>
<xsd:attribute name="operator" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_sequence_rangeType

Super-types: None
Sub-types: None
Name pdbx_sequence_rangeType
Abstract no
Documentation Data items in the PDBX_SEQUENCE_RANGE category identify the beginning and ending points of polypeptide sequence segments. Example 1 - <VRPTx:pdbx_sequence_rangeCategory> <VRPTx:pdbx_sequence_range beg_label_alt_id="A" beg_label_asym_id="A" beg_label_comp_id="PRO" beg_label_seq_id="1" end_label_alt_id="A" end_label_asym_id="A" end_label_comp_id="GLY" end_label_seq_id="29" seq_range_id="s1"></VRPTx:pdbx_sequence_range> <VRPTx:pdbx_sequence_range beg_label_alt_id="A" beg_label_asym_id="D" beg_label_comp_id="PRO" beg_label_seq_id="91" end_label_alt_id="A" end_label_asym_id="D" end_label_comp_id="GLY" end_label_seq_id="119" seq_range_id="s2"></VRPTx:pdbx_sequence_range> </VRPTx:pdbx_sequence_rangeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_sequence_range.html.
XML Instance Representation
<...>
<VRPTx:pdbx_sequence_range
beg_label_alt_id=" xsd:string [1]"
beg_label_asym_id=" xsd:string [1]"
beg_label_comp_id=" xsd:string [1]"
beg_label_seq_id=" xsd:int [1]"
end_label_alt_id=" xsd:string [1]"
end_label_asym_id=" xsd:string [1]"
end_label_comp_id=" xsd:string [1]"
end_label_seq_id=" xsd:int [1]"
seq_range_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:beg_auth_asym_id> xsd:string </VRPTx:beg_auth_asym_id> [0..1]
<VRPTx:beg_auth_comp_id> xsd:string </VRPTx:beg_auth_comp_id> [0..1]
<VRPTx:beg_auth_seq_id> xsd:string </VRPTx:beg_auth_seq_id> [0..1]
<VRPTx:end_auth_asym_id> xsd:string </VRPTx:end_auth_asym_id> [0..1]
<VRPTx:end_auth_comp_id> xsd:string </VRPTx:end_auth_comp_id> [0..1]
<VRPTx:end_auth_seq_id> xsd:string </VRPTx:end_auth_seq_id> [0..1]
End All
</VRPTx:pdbx_sequence_range>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_sequence_rangeType">
<xsd:sequence>
<xsd:element name="pdbx_sequence_range" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="beg_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="beg_label_alt_id" type=" xsd:string " use="required"/>
<xsd:attribute name="beg_label_asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="beg_label_comp_id" type=" xsd:string " use="required"/>
<xsd:attribute name="beg_label_seq_id" type=" xsd:int " use="required"/>
<xsd:attribute name="end_label_alt_id" type=" xsd:string " use="required"/>
<xsd:attribute name="end_label_asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="end_label_comp_id" type=" xsd:string " use="required"/>
<xsd:attribute name="end_label_seq_id" type=" xsd:int " use="required"/>
<xsd:attribute name="seq_range_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_sifts_unp_segmentsType

Super-types: None
Sub-types: None
Name pdbx_sifts_unp_segmentsType
Abstract no
Documentation pdbx_sifts_unp_segments describes residue-range based cross-references specific to UniProt. Example 1 - <VRPTx:pdbx_sifts_unp_segmentsCategory> <VRPTx:pdbx_sifts_unp_segments asym_id="A" entity_id="1" instance_id="1" segment_id="1" unp_acc="A0A5J6CYR6"> <VRPTx:best_mapping>Y</VRPTx:best_mapping> <VRPTx:identity>0.95</VRPTx:identity> <VRPTx:seq_id_end>260</VRPTx:seq_id_end> <VRPTx:seq_id_start>26</VRPTx:seq_id_start> <VRPTx:unp_end>238</VRPTx:unp_end> <VRPTx:unp_start>2</VRPTx:unp_start> </VRPTx:pdbx_sifts_unp_segments> </VRPTx:pdbx_sifts_unp_segmentsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_sifts_unp_segments.html.
XML Instance Representation
<...>
<VRPTx:pdbx_sifts_unp_segments
asym_id=" xsd:string [1]"
entity_id=" xsd:string [1]"
instance_id=" xsd:int [1]"
segment_id=" xsd:int [1]"
unp_acc=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:best_mapping> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:best_mapping> [1]
<VRPTx:identity> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:identity> [1]
<VRPTx:seq_id_end> xsd:int </VRPTx:seq_id_end> [1]
<VRPTx:seq_id_start> xsd:int </VRPTx:seq_id_start> [1]
<VRPTx:unp_end> xsd:int </VRPTx:unp_end> [1]
<VRPTx:unp_start> xsd:int </VRPTx:unp_start> [1]
End All
</VRPTx:pdbx_sifts_unp_segments>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_sifts_unp_segmentsType">
<xsd:sequence>
<xsd:element name="pdbx_sifts_unp_segments" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="best_mapping" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="identity" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="seq_id_end" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="seq_id_start" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="unp_end" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="unp_start" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
<xsd:attribute name="instance_id" type=" xsd:int " use="required"/>
<xsd:attribute name="segment_id" type=" xsd:int " use="required"/>
<xsd:attribute name="unp_acc" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_sifts_xref_dbType

Super-types: None
Sub-types: None
Name pdbx_sifts_xref_dbType
Abstract no
Documentation pdbx_sifts_xref_db describes residue-level cross-references to external databases. Example 1 - <VRPTx:pdbx_sifts_xref_dbCategory> <VRPTx:pdbx_sifts_xref_db asym_id="A" entity_id="1" seq_id="254" seq_id_ordinal="1"> <VRPTx:mh_id>1</VRPTx:mh_id> <VRPTx:mon_id>ILE</VRPTx:mon_id> <VRPTx:mon_id_one_letter_code>I</VRPTx:mon_id_one_letter_code> <VRPTx:observed>1</VRPTx:observed> <VRPTx:res_type xsi:nil="true" /> <VRPTx:unp_acc>P00720</VRPTx:unp_acc> <VRPTx:unp_instance_id>1</VRPTx:unp_instance_id> <VRPTx:unp_num>50</VRPTx:unp_num> <VRPTx:unp_res>I</VRPTx:unp_res> <VRPTx:unp_segment_id>1</VRPTx:unp_segment_id> <VRPTx:xref_db_acc>PF14843</VRPTx:xref_db_acc> <VRPTx:xref_db_instance_id>1</VRPTx:xref_db_instance_id> <VRPTx:xref_db_name>Pfam</VRPTx:xref_db_name> <VRPTx:xref_db_segment_id>1</VRPTx:xref_db_segment_id> <VRPTx:xref_domain_name xsi:nil="true" /> </VRPTx:pdbx_sifts_xref_db> </VRPTx:pdbx_sifts_xref_dbCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_sifts_xref_db.html.
XML Instance Representation
<...>
<VRPTx:pdbx_sifts_xref_db
asym_id=" xsd:string [1]"
entity_id=" xsd:string [1]"
seq_id=" xsd:int [1]"
seq_id_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:mh_id> xsd:int </VRPTx:mh_id> [0..1]
<VRPTx:mon_id> xsd:string </VRPTx:mon_id> [1]
<VRPTx:mon_id_one_letter_code> xsd:string </VRPTx:mon_id_one_letter_code> [1]
<VRPTx:observed> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:observed> [1]
<VRPTx:res_type> xsd:string </VRPTx:res_type> [0..1]
<VRPTx:unp_acc> xsd:string </VRPTx:unp_acc> [0..1]
<VRPTx:unp_instance_id> xsd:int </VRPTx:unp_instance_id> [0..1]
<VRPTx:unp_num> xsd:int </VRPTx:unp_num> [0..1]
<VRPTx:unp_res> xsd:string </VRPTx:unp_res> [0..1]
<VRPTx:unp_segment_id> xsd:int </VRPTx:unp_segment_id> [0..1]
<VRPTx:xref_db_acc> xsd:string </VRPTx:xref_db_acc> [0..1]
<VRPTx:xref_db_instance_id> xsd:int </VRPTx:xref_db_instance_id> [0..1]
<VRPTx:xref_db_name> xsd:string </VRPTx:xref_db_name> [0..1]
<VRPTx:xref_db_segment_id> xsd:int </VRPTx:xref_db_segment_id> [0..1]
<VRPTx:xref_domain_name> xsd:string </VRPTx:xref_domain_name> [0..1]
End All
</VRPTx:pdbx_sifts_xref_db>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_sifts_xref_dbType">
<xsd:sequence>
<xsd:element name="pdbx_sifts_xref_db" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="mh_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mon_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="mon_id_one_letter_code" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="observed" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="res_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="unp_acc" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="unp_instance_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="unp_num" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="unp_res" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="unp_segment_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="xref_db_acc" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="xref_db_instance_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="xref_db_name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="xref_db_segment_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="xref_domain_name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
<xsd:attribute name="seq_id" type=" xsd:int " use="required"/>
<xsd:attribute name="seq_id_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_sifts_xref_db_segmentsType

Super-types: None
Sub-types: None
Name pdbx_sifts_xref_db_segmentsType
Abstract no
Documentation pdbx_sifts_xref_db_segments describes residue-range based cross-references to external databases. Example 1 - <VRPTx:pdbx_sifts_xref_db_segmentsCategory> <VRPTx:pdbx_sifts_xref_db_segments asym_id="A" entity_id="1" instance_id="1" segment_id="1" seq_id_end="252" seq_id_start="26" xref_db="SCOP2B" xref_db_acc="8102030"> <VRPTx:domain_name>SF</VRPTx:domain_name> </VRPTx:pdbx_sifts_xref_db_segments> </VRPTx:pdbx_sifts_xref_db_segmentsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_sifts_xref_db_segments.html.
XML Instance Representation
<...>
<VRPTx:pdbx_sifts_xref_db_segments
asym_id=" xsd:string [1]"
entity_id=" xsd:string [1]"
instance_id=" xsd:int [1]"
segment_id=" xsd:int [1]"
seq_id_end=" xsd:int [1]"
seq_id_start=" xsd:int [1]"
xref_db=" xsd:string [1]"
xref_db_acc=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:domain_name> xsd:string </VRPTx:domain_name> [0..1]
End All
</VRPTx:pdbx_sifts_xref_db_segments>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_sifts_xref_db_segmentsType">
<xsd:sequence>
<xsd:element name="pdbx_sifts_xref_db_segments" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="domain_name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="asym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="entity_id" type=" xsd:string " use="required"/>
<xsd:attribute name="instance_id" type=" xsd:int " use="required"/>
<xsd:attribute name="segment_id" type=" xsd:int " use="required"/>
<xsd:attribute name="seq_id_end" type=" xsd:int " use="required"/>
<xsd:attribute name="seq_id_start" type=" xsd:int " use="required"/>
<xsd:attribute name="xref_db" type=" xsd:string " use="required"/>
<xsd:attribute name="xref_db_acc" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_soln_scatterType

Super-types: None
Sub-types: None
Name pdbx_soln_scatterType
Abstract no
Documentation Data items in the PDBX_SOLN_SCATTER category record details about a solution scattering experiment Example 1 - based on PDB entry 1HAQ <VRPTx:pdbx_soln_scatterCategory> <VRPTx:pdbx_soln_scatter entry_id="1HAQ" id="1"> <VRPTx:buffer_name>tris</VRPTx:buffer_name> <VRPTx:concentration_range>0.7 - 14</VRPTx:concentration_range> <VRPTx:detector_specific xsi:nil="true" /> <VRPTx:detector_type>500-channel quadrant</VRPTx:detector_type> <VRPTx:max_mean_cross_sectional_radii_gyration>1.7</VRPTx:max_mean_cross_sectional_radii_gyration> <VRPTx:max_mean_cross_sectional_radii_gyration_esd>0.1</VRPTx:max_mean_cross_sectional_radii_gyration_esd> <VRPTx:mean_guiner_radius>11.1</VRPTx:mean_guiner_radius> <VRPTx:mean_guiner_radius_esd>0.4</VRPTx:mean_guiner_radius_esd> <VRPTx:min_mean_cross_sectional_radii_gyration>4.4</VRPTx:min_mean_cross_sectional_radii_gyration> <VRPTx:min_mean_cross_sectional_radii_gyration_esd>0.2</VRPTx:min_mean_cross_sectional_radii_gyration_esd> <VRPTx:num_time_frames>10</VRPTx:num_time_frames> <VRPTx:protein_length>40</VRPTx:protein_length> <VRPTx:sample_pH xsi:nil="true" /> <VRPTx:source_beamline>2.1</VRPTx:source_beamline> <VRPTx:source_beamline_instrument xsi:nil="true" /> <VRPTx:source_class>synchrotron</VRPTx:source_class> <VRPTx:source_type>SRS BEAMLINE 2.1</VRPTx:source_type> <VRPTx:temperature>288</VRPTx:temperature> <VRPTx:type>x-ray</VRPTx:type> </VRPTx:pdbx_soln_scatter> <VRPTx:pdbx_soln_scatter entry_id="1HAQ" id="2"> <VRPTx:buffer_name>PBS in 99.9&#37; D2O</VRPTx:buffer_name> <VRPTx:concentration_range>0.4 - 9.6</VRPTx:concentration_range> <VRPTx:detector_specific xsi:nil="true" /> <VRPTx:detector_type>area</VRPTx:detector_type> <VRPTx:max_mean_cross_sectional_radii_gyration>1.51</VRPTx:max_mean_cross_sectional_radii_gyration> <VRPTx:max_mean_cross_sectional_radii_gyration_esd>0.06</VRPTx:max_mean_cross_sectional_radii_gyration_esd> <VRPTx:mean_guiner_radius>11.3</VRPTx:mean_guiner_radius> <VRPTx:mean_guiner_radius_esd>0.4</VRPTx:mean_guiner_radius_esd> <VRPTx:min_mean_cross_sectional_radii_gyration>3.9</VRPTx:min_mean_cross_sectional_radii_gyration> <VRPTx:min_mean_cross_sectional_radii_gyration_esd>0.2</VRPTx:min_mean_cross_sectional_radii_gyration_esd> <VRPTx:num_time_frames xsi:nil="true" /> <VRPTx:protein_length>37.0 - 39.0</VRPTx:protein_length> <VRPTx:sample_pH xsi:nil="true" /> <VRPTx:source_beamline xsi:nil="true" /> <VRPTx:source_beamline_instrument>D11, D22</VRPTx:source_beamline_instrument> <VRPTx:source_class>neutron source</VRPTx:source_class> <VRPTx:source_type>ILL</VRPTx:source_type> <VRPTx:temperature xsi:nil="true" /> <VRPTx:type>neutron</VRPTx:type> </VRPTx:pdbx_soln_scatter> <VRPTx:pdbx_soln_scatter entry_id="1HAQ" id="3"> <VRPTx:buffer_name>PBS in 99.9&#37; D2O</VRPTx:buffer_name> <VRPTx:concentration_range>3.7, 6.1</VRPTx:concentration_range> <VRPTx:detector_specific xsi:nil="true" /> <VRPTx:detector_type>AREA (TIME-OF-FLIGHT)</VRPTx:detector_type> <VRPTx:max_mean_cross_sectional_radii_gyration xsi:nil="true" /> <VRPTx:max_mean_cross_sectional_radii_gyration_esd xsi:nil="true" /> <VRPTx:mean_guiner_radius>11.7</VRPTx:mean_guiner_radius> <VRPTx:mean_guiner_radius_esd>0.5</VRPTx:mean_guiner_radius_esd> <VRPTx:min_mean_cross_sectional_radii_gyration xsi:nil="true" /> <VRPTx:min_mean_cross_sectional_radii_gyration_esd xsi:nil="true" /> <VRPTx:num_time_frames xsi:nil="true" /> <VRPTx:protein_length>40.0</VRPTx:protein_length> <VRPTx:sample_pH xsi:nil="true" /> <VRPTx:source_beamline>Pulsed Neutron</VRPTx:source_beamline> <VRPTx:source_beamline_instrument>LOQ</VRPTx:source_beamline_instrument> <VRPTx:source_class>neutron source</VRPTx:source_class> <VRPTx:source_type>ISIS</VRPTx:source_type> <VRPTx:temperature xsi:nil="true" /> <VRPTx:type>neutron</VRPTx:type> </VRPTx:pdbx_soln_scatter> </VRPTx:pdbx_soln_scatterCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_soln_scatter.html.
XML Instance Representation
<...>
<VRPTx:pdbx_soln_scatter
entry_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:buffer_name> xsd:string </VRPTx:buffer_name> [0..1]
<VRPTx:concentration_range
units="mg_per_ml [0..1]"> [0..1]
xsd:string
</VRPTx:concentration_range>
<VRPTx:data_analysis_software_list> xsd:string </VRPTx:data_analysis_software_list> [0..1]
<VRPTx:data_reduction_software_list> xsd:string </VRPTx:data_reduction_software_list> [0..1]
<VRPTx:detector_specific> xsd:string </VRPTx:detector_specific> [0..1]
<VRPTx:detector_type> xsd:string </VRPTx:detector_type> [0..1]
<VRPTx:max_mean_cross_sectional_radii_gyration
units="nanometres [0..1]"> [0..1]
xsd:decimal
</VRPTx:max_mean_cross_sectional_radii_gyration>
<VRPTx:max_mean_cross_sectional_radii_gyration_esd
units="nanometres [0..1]"> [0..1]
xsd:decimal
</VRPTx:max_mean_cross_sectional_radii_gyration_esd>
<VRPTx:mean_guiner_radius
units="nanometres [0..1]"> [0..1]
xsd:decimal
</VRPTx:mean_guiner_radius>
<VRPTx:mean_guiner_radius_esd
units="nanometres [0..1]"> [0..1]
xsd:decimal
</VRPTx:mean_guiner_radius_esd>
<VRPTx:min_mean_cross_sectional_radii_gyration
units="nanometres [0..1]"> [0..1]
xsd:decimal
</VRPTx:min_mean_cross_sectional_radii_gyration>
<VRPTx:min_mean_cross_sectional_radii_gyration_esd
units="nanometres [0..1]"> [0..1]
xsd:decimal
</VRPTx:min_mean_cross_sectional_radii_gyration_esd>
<VRPTx:num_time_frames> xsd:int </VRPTx:num_time_frames> [0..1]
<VRPTx:protein_length> xsd:string </VRPTx:protein_length> [0..1]
<VRPTx:sample_pH> xsd:decimal </VRPTx:sample_pH> [0..1]
<VRPTx:source_beamline> xsd:string </VRPTx:source_beamline> [0..1]
<VRPTx:source_beamline_instrument> xsd:string </VRPTx:source_beamline_instrument> [0..1]
<VRPTx:source_class> xsd:string </VRPTx:source_class> [0..1]
<VRPTx:source_type> xsd:string </VRPTx:source_type> [0..1]
<VRPTx:temperature> xsd:decimal (value >= 0.0) </VRPTx:temperature> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'x-ray'|'neutron'|'modelling'}) </VRPTx:type> [1]
End All
</VRPTx:pdbx_soln_scatter>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_soln_scatterType">
<xsd:sequence>
<xsd:element name="pdbx_soln_scatter" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="buffer_name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="concentration_range" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:string ">
<xsd:attribute name="units" type=" xsd:string " fixed="mg_per_ml" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="data_analysis_software_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="data_reduction_software_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="detector_specific" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="detector_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="max_mean_cross_sectional_radii_gyration" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="nanometres" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="max_mean_cross_sectional_radii_gyration_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="nanometres" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="mean_guiner_radius" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="nanometres" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="mean_guiner_radius_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="nanometres" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="min_mean_cross_sectional_radii_gyration" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="nanometres" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="min_mean_cross_sectional_radii_gyration_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="nanometres" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="num_time_frames" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="protein_length" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sample_pH" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="source_beamline" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="source_beamline_instrument" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="source_class" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="source_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="temperature" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="x-ray"/>
<xsd:enumeration value="neutron"/>
<xsd:enumeration value="modelling"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_soln_scatter_modelType

Super-types: None
Sub-types: None
Name pdbx_soln_scatter_modelType
Abstract no
Documentation Data items in the PDBX_SOLN_SCATTER_MODEL category record details about the homology model fitting to the solution scatter data.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_soln_scatter_model.html.
XML Instance Representation
<...>
<VRPTx:pdbx_soln_scatter_model
id=" xsd:string [1]"
scatter_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:conformer_selection_criteria> xsd:string </VRPTx:conformer_selection_criteria> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:entry_fitting_list> xsd:string </VRPTx:entry_fitting_list> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:num_conformers_calculated> xsd:int </VRPTx:num_conformers_calculated> [0..1]
<VRPTx:num_conformers_submitted> xsd:int </VRPTx:num_conformers_submitted> [0..1]
<VRPTx:representative_conformer> xsd:int </VRPTx:representative_conformer> [0..1]
<VRPTx:software_author_list> xsd:string </VRPTx:software_author_list> [0..1]
<VRPTx:software_list> xsd:string </VRPTx:software_list> [0..1]
End All
</VRPTx:pdbx_soln_scatter_model>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_soln_scatter_modelType">
<xsd:sequence>
<xsd:element name="pdbx_soln_scatter_model" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="conformer_selection_criteria" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entry_fitting_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="num_conformers_calculated" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="num_conformers_submitted" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="representative_conformer" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="software_author_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="software_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="scatter_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_assemblyType

Super-types: None
Sub-types: None
Name pdbx_struct_assemblyType
Abstract no
Documentation Data items in the PDBX_STRUCT_ASSEMBLY category record details about the structural elements that form macromolecular assemblies. Example 1 - <VRPTx:pdbx_struct_assemblyCategory> <VRPTx:pdbx_struct_assembly id="1"> <VRPTx:details> The icosahedral virus particle.</VRPTx:details> </VRPTx:pdbx_struct_assembly> </VRPTx:pdbx_struct_assemblyCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_assembly.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_assembly
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [1]
<VRPTx:method_details> xsd:string </VRPTx:method_details> [0..1]
<VRPTx:oligomeric_count> xsd:int </VRPTx:oligomeric_count> [0..1]
<VRPTx:oligomeric_details> xsd:string </VRPTx:oligomeric_details> [0..1]
End All
</VRPTx:pdbx_struct_assembly>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_assemblyType">
<xsd:sequence>
<xsd:element name="pdbx_struct_assembly" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="method_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="oligomeric_count" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="oligomeric_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_assembly_genType

Super-types: None
Sub-types: None
Name pdbx_struct_assembly_genType
Abstract no
Documentation Data items in the PDBX_STRUCT_ASSEMBLY_GEN category record details about the generation of each macromolecular assemblies. The PDBX_STRUCT_ASSEMBLY_GEN data items provide the specifications of the components that constitute that assembly in terms of cartesian transformations. Example 1 - <VRPTx:pdbx_struct_assembly_genCategory> <VRPTx:pdbx_struct_assembly_gen assembly_id="1" asym_id_list="A" oper_expression="1"></VRPTx:pdbx_struct_assembly_gen> <VRPTx:pdbx_struct_assembly_gen assembly_id="1" asym_id_list="B" oper_expression="1"></VRPTx:pdbx_struct_assembly_gen> <VRPTx:pdbx_struct_assembly_gen assembly_id="2" asym_id_list="A" oper_expression="2"></VRPTx:pdbx_struct_assembly_gen> <VRPTx:pdbx_struct_assembly_gen assembly_id="2" asym_id_list="B" oper_expression="2"></VRPTx:pdbx_struct_assembly_gen> <VRPTx:pdbx_struct_assembly_gen assembly_id="2" asym_id_list="C" oper_expression="2"></VRPTx:pdbx_struct_assembly_gen> <VRPTx:pdbx_struct_assembly_gen assembly_id="3" asym_id_list="A" oper_expression="3"></VRPTx:pdbx_struct_assembly_gen> <VRPTx:pdbx_struct_assembly_gen assembly_id="3" asym_id_list="B" oper_expression="3"></VRPTx:pdbx_struct_assembly_gen> <VRPTx:pdbx_struct_assembly_gen assembly_id="3" asym_id_list="D" oper_expression="3"></VRPTx:pdbx_struct_assembly_gen> </VRPTx:pdbx_struct_assembly_genCategory> Example 2 - <VRPTx:pdbx_struct_assembly_genCategory> <VRPTx:pdbx_struct_assembly_gen assembly_id="1" asym_id_list="A,B" oper_expression="1"></VRPTx:pdbx_struct_assembly_gen> <VRPTx:pdbx_struct_assembly_gen assembly_id="2" asym_id_list="A,B,C" oper_expression="2"></VRPTx:pdbx_struct_assembly_gen> <VRPTx:pdbx_struct_assembly_gen assembly_id="3" asym_id_list="A,B,D" oper_expression="3"></VRPTx:pdbx_struct_assembly_gen> </VRPTx:pdbx_struct_assembly_genCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_assembly_gen.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_assembly_gen
assembly_id=" xsd:string [1]"
asym_id_list=" xsd:string [1]"
oper_expression=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:auth_asym_id_list> xsd:string </VRPTx:auth_asym_id_list> [0..1]
<VRPTx:entity_inst_id> xsd:string </VRPTx:entity_inst_id> [0..1]
End All
</VRPTx:pdbx_struct_assembly_gen>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_assembly_genType">
<xsd:sequence>
<xsd:element name="pdbx_struct_assembly_gen" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="auth_asym_id_list" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entity_inst_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="assembly_id" type=" xsd:string " use="required"/>
<xsd:attribute name="asym_id_list" type=" xsd:string " use="required"/>
<xsd:attribute name="oper_expression" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_assembly_propType

Super-types: None
Sub-types: None
Name pdbx_struct_assembly_propType
Abstract no
Documentation Properties and features of structural assemblies. Example 1 - <VRPTx:pdbx_struct_assembly_propCategory> <VRPTx:pdbx_struct_assembly_prop biol_id="1" type="ABSA"> <VRPTx:details> </VRPTx:details> <VRPTx:value>1456.7</VRPTx:value> </VRPTx:pdbx_struct_assembly_prop> </VRPTx:pdbx_struct_assembly_propCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_assembly_prop.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_assembly_prop
biol_id=" xsd:string [1]"
type=" xsd:string (value comes from list: {'ABSA (A^2)'|'SSA (A^2)'|'MORE'}) [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:value> xsd:string </VRPTx:value> [1]
End All
</VRPTx:pdbx_struct_assembly_prop>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_assembly_propType">
<xsd:sequence>
<xsd:element name="pdbx_struct_assembly_prop" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="value" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="biol_id" type=" xsd:string " use="required"/>
<xsd:attribute name="type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="ABSA (A^2)"/>
<xsd:enumeration value="SSA (A^2)"/>
<xsd:enumeration value="MORE"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_asym_genType

Super-types: None
Sub-types: None
Name pdbx_struct_asym_genType
Abstract no
Documentation Data items in the PDBX_STRUCT_ASYM_GEN category record details about the generation of the crystallographic asymmetric unit. The PDBX_STRUCT_ASYM_GEN data items provide the specifications of the components that constitute the asymmetric unit in terms of cartesian transformations of deposited coordinates. Example 1 - <VRPTx:pdbx_struct_asym_genCategory> <VRPTx:pdbx_struct_asym_gen entity_inst_id="A" oper_expression="1"> <VRPTx:asym_id>A</VRPTx:asym_id> </VRPTx:pdbx_struct_asym_gen> <VRPTx:pdbx_struct_asym_gen entity_inst_id="B" oper_expression="1"> <VRPTx:asym_id>B</VRPTx:asym_id> </VRPTx:pdbx_struct_asym_gen> </VRPTx:pdbx_struct_asym_genCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_asym_gen.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_asym_gen
entity_inst_id=" xsd:string [1]"
oper_expression=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:asym_id> xsd:string </VRPTx:asym_id> [0..1]
End All
</VRPTx:pdbx_struct_asym_gen>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_asym_genType">
<xsd:sequence>
<xsd:element name="pdbx_struct_asym_gen" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entity_inst_id" type=" xsd:string " use="required"/>
<xsd:attribute name="oper_expression" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_chem_comp_diagnosticsType

Super-types: None
Sub-types: None
Name pdbx_struct_chem_comp_diagnosticsType
Abstract no
Documentation Data items in the PDBX_STRUCT_CHEM_COMP_DIAGNOSTICS category provides structural diagnostics in chemical components instances. Example 1 - <VRPTx:pdbx_struct_chem_comp_diagnosticsCategory> <VRPTx:pdbx_struct_chem_comp_diagnostics ordinal="1"> <VRPTx:asym_id>Q</VRPTx:asym_id> <VRPTx:auth_comp_id>Q20</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>10</VRPTx:auth_seq_id> <VRPTx:details>Strained geometry. Long carbonyl bond at C10.</VRPTx:details> <VRPTx:pdb_strand_id>Q</VRPTx:pdb_strand_id> <VRPTx:seq_num xsi:nil="true" /> <VRPTx:type>GEOMETRY</VRPTx:type> </VRPTx:pdbx_struct_chem_comp_diagnostics> </VRPTx:pdbx_struct_chem_comp_diagnosticsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_chem_comp_diagnostics.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_chem_comp_diagnostics
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:asym_id> xsd:string </VRPTx:asym_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:pdb_ins_code> xsd:string </VRPTx:pdb_ins_code> [0..1]
<VRPTx:pdb_strand_id> xsd:string </VRPTx:pdb_strand_id> [0..1]
<VRPTx:seq_num> xsd:int </VRPTx:seq_num> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'MISSING_ATOM'|'STEREOCHEMISTRY'|'VALENCE'|'GEOMETRY'|'LABELING'|'OTHER'}) </VRPTx:type> [0..1]
End All
</VRPTx:pdbx_struct_chem_comp_diagnostics>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_chem_comp_diagnosticsType">
<xsd:sequence>
<xsd:element name="pdbx_struct_chem_comp_diagnostics" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdb_strand_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="seq_num" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="MISSING_ATOM"/>
<xsd:enumeration value="STEREOCHEMISTRY"/>
<xsd:enumeration value="VALENCE"/>
<xsd:enumeration value="GEOMETRY"/>
<xsd:enumeration value="LABELING"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_conn_angleType

Super-types: None
Sub-types: None
Name pdbx_struct_conn_angleType
Abstract no
Documentation Data items in the PDBX_STRUCT_CONN_ANGLE category record the angles in connections between portions of the structure. Example 1 - PDB entry 2v8d <VRPTx:pdbx_struct_conn_angleCategory> <VRPTx:pdbx_struct_conn_angle id="1"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OD</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ASP</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>125</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>114</VRPTx:ptnr3_label_seq_id> <VRPTx:value>104.7</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="2"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OD</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ASP</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>125</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>226</VRPTx:ptnr3_label_seq_id> <VRPTx:value>91.3</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="3"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>NE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HIS</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>114</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>226</VRPTx:ptnr3_label_seq_id> <VRPTx:value>120.6</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="4"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OD</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ASP</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>125</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>O</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HOH</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>2041</VRPTx:ptnr3_label_seq_id> <VRPTx:value>172.5</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="5"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>NE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HIS</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>114</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>O</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HOH</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>2041</VRPTx:ptnr3_label_seq_id> <VRPTx:value>80.0</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="6"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>NE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HIS</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>226</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>O</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HOH</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>2041</VRPTx:ptnr3_label_seq_id> <VRPTx:value>91.3</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="7"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OD</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ASP</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>125</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>O</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HOH</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>3001</VRPTx:ptnr3_label_seq_id> <VRPTx:value>76.9</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="8"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>NE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HIS</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>114</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>O</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HOH</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>3001</VRPTx:ptnr3_label_seq_id> <VRPTx:value>112.3</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="9"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>NE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HIS</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>226</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>O</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HOH</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>3001</VRPTx:ptnr3_label_seq_id> <VRPTx:value>127.0</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="10"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>O</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HOH</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>2041</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>O</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HOH</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>3001</VRPTx:ptnr3_label_seq_id> <VRPTx:value>95.9</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="11"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OD</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ASP</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>125</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>501</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>OE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>GLU</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>160</VRPTx:ptnr3_label_seq_id> <VRPTx:value>89.8</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="12"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OD</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ASP</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>125</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>501</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>O</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HOH</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>3001</VRPTx:ptnr3_label_seq_id> <VRPTx:value>95.5</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="13"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>GLU</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>160</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>501</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>O</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HOH</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>3001</VRPTx:ptnr3_label_seq_id> <VRPTx:value>109.4</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="14"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OD</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ASP</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>125</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>501</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>421</VRPTx:ptnr3_label_seq_id> <VRPTx:value>90.4</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="15"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>GLU</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>160</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>501</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>421</VRPTx:ptnr3_label_seq_id> <VRPTx:value>111.3</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="16"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>O</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HOH</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>3001</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>501</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>A</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>421</VRPTx:ptnr3_label_seq_id> <VRPTx:value>138.9</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="17"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>B</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>O</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HOH</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>3001</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>B</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>B</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>114</VRPTx:ptnr3_label_seq_id> <VRPTx:value>106.4</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="18"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>B</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>O</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HOH</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>3001</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>B</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>OD</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>B</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>ASP</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>125</VRPTx:ptnr3_label_seq_id> <VRPTx:value>100.5</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="19"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>B</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>NE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HIS</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>114</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>B</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>OD</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>B</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>ASP</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>125</VRPTx:ptnr3_label_seq_id> <VRPTx:value>115.6</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="20"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>B</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>O</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HOH</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>3001</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>B</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>B</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>226</VRPTx:ptnr3_label_seq_id> <VRPTx:value>123.2</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="21"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>B</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>NE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>HIS</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>114</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>B</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>B</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>226</VRPTx:ptnr3_label_seq_id> <VRPTx:value>123.2</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="22"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>B</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OD</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ASP</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>125</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>B</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>500</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>NE</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>B</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>HIS</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>226</VRPTx:ptnr3_label_seq_id> <VRPTx:value>82.7</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> <VRPTx:pdbx_struct_conn_angle id="23"> <VRPTx:ptnr1_PDB_ins_code xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>B</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>OE</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>GLU</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>160</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr2_PDB_ins_code>ZN</VRPTx:ptnr2_PDB_ins_code> <VRPTx:ptnr2_label_asym_id>B</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id xsi:nil="true" /> <VRPTx:ptnr2_label_comp_id>ZN</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>501</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr3_PDB_ins_code>OD</VRPTx:ptnr3_PDB_ins_code> <VRPTx:ptnr3_label_asym_id>B</VRPTx:ptnr3_label_asym_id> <VRPTx:ptnr3_label_atom_id xsi:nil="true" /> <VRPTx:ptnr3_label_comp_id>ASP</VRPTx:ptnr3_label_comp_id> <VRPTx:ptnr3_label_seq_id>125</VRPTx:ptnr3_label_seq_id> <VRPTx:value>148.6</VRPTx:value> </VRPTx:pdbx_struct_conn_angle> </VRPTx:pdbx_struct_conn_angleCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_conn_angle.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_conn_angle
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:ptnr1_PDB_ins_code> xsd:string </VRPTx:ptnr1_PDB_ins_code> [0..1]
<VRPTx:ptnr1_auth_alt_id> xsd:string </VRPTx:ptnr1_auth_alt_id> [0..1]
<VRPTx:ptnr1_auth_asym_id> xsd:string </VRPTx:ptnr1_auth_asym_id> [0..1]
<VRPTx:ptnr1_auth_atom_id> xsd:string </VRPTx:ptnr1_auth_atom_id> [0..1]
<VRPTx:ptnr1_auth_comp_id> xsd:string </VRPTx:ptnr1_auth_comp_id> [0..1]
<VRPTx:ptnr1_auth_seq_id> xsd:string </VRPTx:ptnr1_auth_seq_id> [0..1]
<VRPTx:ptnr1_label_alt_id> xsd:string </VRPTx:ptnr1_label_alt_id> [0..1]
<VRPTx:ptnr1_label_asym_id> xsd:string </VRPTx:ptnr1_label_asym_id> [1]
<VRPTx:ptnr1_label_atom_id> xsd:string </VRPTx:ptnr1_label_atom_id> [1]
<VRPTx:ptnr1_label_comp_id> xsd:string </VRPTx:ptnr1_label_comp_id> [1]
<VRPTx:ptnr1_label_seq_id> xsd:int </VRPTx:ptnr1_label_seq_id> [0..1]
<VRPTx:ptnr1_symmetry> xsd:string </VRPTx:ptnr1_symmetry> [0..1]
<VRPTx:ptnr2_PDB_ins_code> xsd:string </VRPTx:ptnr2_PDB_ins_code> [0..1]
<VRPTx:ptnr2_auth_alt_id> xsd:string </VRPTx:ptnr2_auth_alt_id> [0..1]
<VRPTx:ptnr2_auth_asym_id> xsd:string </VRPTx:ptnr2_auth_asym_id> [0..1]
<VRPTx:ptnr2_auth_atom_id> xsd:string </VRPTx:ptnr2_auth_atom_id> [0..1]
<VRPTx:ptnr2_auth_comp_id> xsd:string </VRPTx:ptnr2_auth_comp_id> [0..1]
<VRPTx:ptnr2_auth_seq_id> xsd:string </VRPTx:ptnr2_auth_seq_id> [0..1]
<VRPTx:ptnr2_label_alt_id> xsd:string </VRPTx:ptnr2_label_alt_id> [0..1]
<VRPTx:ptnr2_label_asym_id> xsd:string </VRPTx:ptnr2_label_asym_id> [1]
<VRPTx:ptnr2_label_atom_id> xsd:string </VRPTx:ptnr2_label_atom_id> [1]
<VRPTx:ptnr2_label_comp_id> xsd:string </VRPTx:ptnr2_label_comp_id> [1]
<VRPTx:ptnr2_label_seq_id> xsd:int </VRPTx:ptnr2_label_seq_id> [0..1]
<VRPTx:ptnr2_symmetry> xsd:string </VRPTx:ptnr2_symmetry> [0..1]
<VRPTx:ptnr3_PDB_ins_code> xsd:string </VRPTx:ptnr3_PDB_ins_code> [0..1]
<VRPTx:ptnr3_auth_alt_id> xsd:string </VRPTx:ptnr3_auth_alt_id> [0..1]
<VRPTx:ptnr3_auth_asym_id> xsd:string </VRPTx:ptnr3_auth_asym_id> [0..1]
<VRPTx:ptnr3_auth_atom_id> xsd:string </VRPTx:ptnr3_auth_atom_id> [0..1]
<VRPTx:ptnr3_auth_comp_id> xsd:string </VRPTx:ptnr3_auth_comp_id> [0..1]
<VRPTx:ptnr3_auth_seq_id> xsd:string </VRPTx:ptnr3_auth_seq_id> [0..1]
<VRPTx:ptnr3_label_alt_id> xsd:string </VRPTx:ptnr3_label_alt_id> [0..1]
<VRPTx:ptnr3_label_asym_id> xsd:string </VRPTx:ptnr3_label_asym_id> [0..1]
<VRPTx:ptnr3_label_atom_id> xsd:string </VRPTx:ptnr3_label_atom_id> [0..1]
<VRPTx:ptnr3_label_comp_id> xsd:string </VRPTx:ptnr3_label_comp_id> [0..1]
<VRPTx:ptnr3_label_seq_id> xsd:int </VRPTx:ptnr3_label_seq_id> [0..1]
<VRPTx:ptnr3_symmetry> xsd:string </VRPTx:ptnr3_symmetry> [0..1]
<VRPTx:value
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:value>
<VRPTx:value_esd
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:value_esd>
End All
</VRPTx:pdbx_struct_conn_angle>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_conn_angleType">
<xsd:sequence>
<xsd:element name="pdbx_struct_conn_angle" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="ptnr1_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_auth_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr1_label_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr1_label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr1_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_symmetry" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_auth_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr2_label_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr2_label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr2_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_symmetry" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_auth_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_label_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr3_symmetry" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="value_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_entity_instType

Super-types: None
Sub-types: None
Name pdbx_struct_entity_instType
Abstract no
Documentation Data items in the PDBX_STRUCT_ENTITY_INST category record details about the structural elements in the deposited entry. The entity instance is a method neutral identifier for the observed molecular entities in the deposited coordinate set. Example 1 - <VRPTx:pdbx_struct_entity_instCategory> <VRPTx:pdbx_struct_entity_inst id="A"> <VRPTx:details>one monomer of the dimeric enzyme</VRPTx:details> <VRPTx:entity_id>1</VRPTx:entity_id> </VRPTx:pdbx_struct_entity_inst> <VRPTx:pdbx_struct_entity_inst id="B"> <VRPTx:details>one monomer of the dimeric enzyme</VRPTx:details> <VRPTx:entity_id>1</VRPTx:entity_id> </VRPTx:pdbx_struct_entity_inst> </VRPTx:pdbx_struct_entity_instCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_entity_inst.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_entity_inst
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [0..1]
End All
</VRPTx:pdbx_struct_entity_inst>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_entity_instType">
<xsd:sequence>
<xsd:element name="pdbx_struct_entity_inst" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_group_component_rangeType

Super-types: None
Sub-types: None
Name pdbx_struct_group_component_rangeType
Abstract no
Documentation Data items in the PDBX_STRUCT_GROUP_COMPONENT_RANGE category define a structural group as a continuous span chemical components. Example 1 - <VRPTx:pdbx_struct_group_component_rangeCategory> <VRPTx:pdbx_struct_group_component_range ordinal="1"> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:beg_PDB_ins_code xsi:nil="true" /> <VRPTx:beg_auth_asym_id>A</VRPTx:beg_auth_asym_id> <VRPTx:beg_auth_comp_id>MLU</VRPTx:beg_auth_comp_id> <VRPTx:beg_auth_seq_id>1</VRPTx:beg_auth_seq_id> <VRPTx:end_PDB_ins_code xsi:nil="true" /> <VRPTx:end_auth_asym_id>A</VRPTx:end_auth_asym_id> <VRPTx:end_auth_comp_id>RAM</VRPTx:end_auth_comp_id> <VRPTx:end_auth_seq_id>10</VRPTx:end_auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_component_range> </VRPTx:pdbx_struct_group_component_rangeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_group_component_range.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_group_component_range
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [0..1]
<VRPTx:beg_PDB_ins_code> xsd:string </VRPTx:beg_PDB_ins_code> [0..1]
<VRPTx:beg_auth_asym_id> xsd:string </VRPTx:beg_auth_asym_id> [1]
<VRPTx:beg_auth_comp_id> xsd:string </VRPTx:beg_auth_comp_id> [1]
<VRPTx:beg_auth_seq_id> xsd:string </VRPTx:beg_auth_seq_id> [1]
<VRPTx:beg_label_alt_id> xsd:string </VRPTx:beg_label_alt_id> [0..1]
<VRPTx:beg_label_asym_id> xsd:string </VRPTx:beg_label_asym_id> [0..1]
<VRPTx:beg_label_comp_id> xsd:string </VRPTx:beg_label_comp_id> [0..1]
<VRPTx:beg_label_seq_id> xsd:int </VRPTx:beg_label_seq_id> [0..1]
<VRPTx:end_PDB_ins_code> xsd:string </VRPTx:end_PDB_ins_code> [0..1]
<VRPTx:end_auth_asym_id> xsd:string </VRPTx:end_auth_asym_id> [1]
<VRPTx:end_auth_comp_id> xsd:string </VRPTx:end_auth_comp_id> [1]
<VRPTx:end_auth_seq_id> xsd:string </VRPTx:end_auth_seq_id> [1]
<VRPTx:end_label_alt_id> xsd:string </VRPTx:end_label_alt_id> [0..1]
<VRPTx:end_label_asym_id> xsd:string </VRPTx:end_label_asym_id> [0..1]
<VRPTx:end_label_comp_id> xsd:string </VRPTx:end_label_comp_id> [0..1]
<VRPTx:end_label_seq_id> xsd:int </VRPTx:end_label_seq_id> [0..1]
<VRPTx:struct_group_id> xsd:string </VRPTx:struct_group_id> [1]
End All
</VRPTx:pdbx_struct_group_component_range>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_group_component_rangeType">
<xsd:sequence>
<xsd:element name="pdbx_struct_group_component_range" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="beg_auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="beg_auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="beg_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="end_auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="end_auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="end_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="struct_group_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_group_componentsType

Super-types: None
Sub-types: None
Name pdbx_struct_group_componentsType
Abstract no
Documentation Data items in the PDBX_STRUCT_GROUP_COMPONENTS category list component-level group assignments within the entry. Groups are defined and described in category PDBX_STRUCT_GROUP_LIST. Example 1 - <VRPTx:pdbx_struct_group_componentsCategory> <VRPTx:pdbx_struct_group_components ordinal="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>MLU</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>1</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> <VRPTx:pdbx_struct_group_components ordinal="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>OMZ</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>2</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> <VRPTx:pdbx_struct_group_components ordinal="3"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>ASN</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> <VRPTx:pdbx_struct_group_components ordinal="4"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>GHP</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>4</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> <VRPTx:pdbx_struct_group_components ordinal="5"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>GHP</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>5</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> <VRPTx:pdbx_struct_group_components ordinal="6"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>OMX</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>6</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> <VRPTx:pdbx_struct_group_components ordinal="7"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>3FG</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>7</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> <VRPTx:pdbx_struct_group_components ordinal="8"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>ERE</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>8</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> <VRPTx:pdbx_struct_group_components ordinal="9"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>BGC</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>9</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> <VRPTx:pdbx_struct_group_components ordinal="10"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>RAM</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>10</VRPTx:auth_seq_id> <VRPTx:struct_group_id>1</VRPTx:struct_group_id> </VRPTx:pdbx_struct_group_components> </VRPTx:pdbx_struct_group_componentsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_group_components.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_group_components
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [0..1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [0..1]
<VRPTx:label_seq_id> xsd:int </VRPTx:label_seq_id> [0..1]
<VRPTx:struct_group_id> xsd:string </VRPTx:struct_group_id> [1]
End All
</VRPTx:pdbx_struct_group_components>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_group_componentsType">
<xsd:sequence>
<xsd:element name="pdbx_struct_group_components" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="struct_group_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_group_listType

Super-types: None
Sub-types: None
Name pdbx_struct_group_listType
Abstract no
Documentation Data items in the PDBX_STRUCT_GROUP_LIST define groups of related components or atoms. Example 1 - <VRPTx:pdbx_struct_group_listCategory> <VRPTx:pdbx_struct_group_list struct_group_id="1"> <VRPTx:description> Decaplanin is a tricyclic glycopeptide. The scaffold is a heptapeptide with the configuration D-D-L-D-D-L-L, glycosylated by a monosaccharide and a disaccharide</VRPTx:description> <VRPTx:group_enumeration_type>component</VRPTx:group_enumeration_type> <VRPTx:name>DECAPLANIN</VRPTx:name> <VRPTx:type>MolecularComplex</VRPTx:type> </VRPTx:pdbx_struct_group_list> </VRPTx:pdbx_struct_group_listCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_group_list.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_group_list
struct_group_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:description> xsd:string </VRPTx:description> [1]
<VRPTx:group_enumeration_type> xsd:string (value comes from list: {'atom'|'component'|'component_range'}) </VRPTx:group_enumeration_type> [1]
<VRPTx:name> xsd:string </VRPTx:name> [1]
<VRPTx:selection> xsd:string </VRPTx:selection> [0..1]
<VRPTx:selection_details> xsd:string </VRPTx:selection_details> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'Molecular Complex'|'Heterogen Complex'|'TLS group'|'NCS group'}) </VRPTx:type> [1]
End All
</VRPTx:pdbx_struct_group_list>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_group_listType">
<xsd:sequence>
<xsd:element name="pdbx_struct_group_list" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="description" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="group_enumeration_type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="atom"/>
<xsd:enumeration value="component"/>
<xsd:enumeration value="component_range"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="selection" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="selection_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Molecular Complex"/>
<xsd:enumeration value="Heterogen Complex"/>
<xsd:enumeration value="TLS group"/>
<xsd:enumeration value="NCS group"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="struct_group_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_infoType

Super-types: None
Sub-types: None
Name pdbx_struct_infoType
Abstract no
Documentation Special features of this structural entry. Example 1 - <VRPTx:pdbx_struct_infoCategory> <VRPTx:pdbx_struct_info type="nonpolymer_zero_occupancy_flag" value="Y"></VRPTx:pdbx_struct_info> <VRPTx:pdbx_struct_info type="polymer_zero_occupancy_flag" value="Y"></VRPTx:pdbx_struct_info> <VRPTx:pdbx_struct_info type="multiple_model_flag" value="Y"></VRPTx:pdbx_struct_info> <VRPTx:pdbx_struct_info type="multiple_model_details" value="Model 3 missing ligand ACX"></VRPTx:pdbx_struct_info> <VRPTx:pdbx_struct_info type="nonpolymer_details" value="Disordered ligand geometry for C34 with missing pyridine ring"></VRPTx:pdbx_struct_info> <VRPTx:pdbx_struct_info type="missing atoms in alternate conformations" value="Y"></VRPTx:pdbx_struct_info> </VRPTx:pdbx_struct_infoCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_info.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_info
type=" xsd:string (value comes from list: {'nonpolymer_zero_occupancy_flag'|'polymer_zero_occupancy_flag'|'multiple_model_flag'|'multiple_model_details'|'nonpolymer_details'|'missing atoms in alternate conformations'}) [1]"
value=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
End All
</VRPTx:pdbx_struct_info>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_infoType">
<xsd:sequence>
<xsd:element name="pdbx_struct_info" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="type" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="nonpolymer_zero_occupancy_flag"/>
<xsd:enumeration value="polymer_zero_occupancy_flag"/>
<xsd:enumeration value="multiple_model_flag"/>
<xsd:enumeration value="multiple_model_details"/>
<xsd:enumeration value="nonpolymer_details"/>
<xsd:enumeration value="missing atoms in alternate conformations"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="value" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_legacy_oper_listType

Super-types: None
Sub-types: None
Name pdbx_struct_legacy_oper_listType
Abstract no
Documentation Data items in the PDBX_STRUCT_LEGACY_OPER_LIST category describe Cartesian rotation and translation operations required to generate or transform the coordinates deposited with this entry. This category provides a container for matrices used to construct icosahedral assemblies in legacy entries. Example 1 - <VRPTx:pdbx_struct_legacy_oper_listCategory> <VRPTx:pdbx_struct_legacy_oper_list id="2"> <VRPTx:matrix11>0.247</VRPTx:matrix11> <VRPTx:matrix12>0.935</VRPTx:matrix12> <VRPTx:matrix13>0.256</VRPTx:matrix13> <VRPTx:matrix21>0.929</VRPTx:matrix21> <VRPTx:matrix22>0.153</VRPTx:matrix22> <VRPTx:matrix23>0.337</VRPTx:matrix23> <VRPTx:matrix31>0.276</VRPTx:matrix31> <VRPTx:matrix32>0.321</VRPTx:matrix32> <VRPTx:matrix33>-0.906</VRPTx:matrix33> <VRPTx:vector1>-8.253</VRPTx:vector1> <VRPTx:vector2>-11.743</VRPTx:vector2> <VRPTx:vector3>-1.782</VRPTx:vector3> </VRPTx:pdbx_struct_legacy_oper_list> </VRPTx:pdbx_struct_legacy_oper_listCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_legacy_oper_list.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_legacy_oper_list
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:matrix11> xsd:decimal </VRPTx:matrix11> [0..1]
<VRPTx:matrix12> xsd:decimal </VRPTx:matrix12> [0..1]
<VRPTx:matrix13> xsd:decimal </VRPTx:matrix13> [0..1]
<VRPTx:matrix21> xsd:decimal </VRPTx:matrix21> [0..1]
<VRPTx:matrix22> xsd:decimal </VRPTx:matrix22> [0..1]
<VRPTx:matrix23> xsd:decimal </VRPTx:matrix23> [0..1]
<VRPTx:matrix31> xsd:decimal </VRPTx:matrix31> [0..1]
<VRPTx:matrix32> xsd:decimal </VRPTx:matrix32> [0..1]
<VRPTx:matrix33> xsd:decimal </VRPTx:matrix33> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
<VRPTx:vector1> xsd:decimal </VRPTx:vector1> [0..1]
<VRPTx:vector2> xsd:decimal </VRPTx:vector2> [0..1]
<VRPTx:vector3> xsd:decimal </VRPTx:vector3> [0..1]
End All
</VRPTx:pdbx_struct_legacy_oper_list>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_legacy_oper_listType">
<xsd:sequence>
<xsd:element name="pdbx_struct_legacy_oper_list" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="matrix11" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix12" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix13" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix21" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix22" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix23" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix31" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix32" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix33" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="vector1" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="vector2" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="vector3" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_mod_residueType

Super-types: None
Sub-types: None
Name pdbx_struct_mod_residueType
Abstract no
Documentation Data items in the PDBX_STRUCT_MOD_RESIDUE category list the modified polymer components in the entry and provide some details describing the nature of the modification. Example 1 - <VRPTx:pdbx_struct_mod_residueCategory> <VRPTx:pdbx_struct_mod_residue id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>CRW</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>66</VRPTx:auth_seq_id> <VRPTx:details>CIRCULARIZED TRI-PEPTIDE CHROMOPHORE</VRPTx:details> <VRPTx:parent_comp_id>ALA</VRPTx:parent_comp_id> </VRPTx:pdbx_struct_mod_residue> <VRPTx:pdbx_struct_mod_residue id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>CRW</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>66</VRPTx:auth_seq_id> <VRPTx:details>CIRCULARIZED TRI-PEPTIDE CHROMOPHORE</VRPTx:details> <VRPTx:parent_comp_id>SER</VRPTx:parent_comp_id> </VRPTx:pdbx_struct_mod_residue> <VRPTx:pdbx_struct_mod_residue id="3"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>CRW</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>66</VRPTx:auth_seq_id> <VRPTx:details>CIRCULARIZED TRI-PEPTIDE CHROMOPHORE</VRPTx:details> <VRPTx:parent_comp_id>GLY</VRPTx:parent_comp_id> </VRPTx:pdbx_struct_mod_residue> </VRPTx:pdbx_struct_mod_residueCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_mod_residue.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_mod_residue
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [0..1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [0..1]
<VRPTx:label_seq_id> xsd:int </VRPTx:label_seq_id> [0..1]
<VRPTx:parent_comp_id> xsd:string </VRPTx:parent_comp_id> [0..1]
End All
</VRPTx:pdbx_struct_mod_residue>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_mod_residueType">
<xsd:sequence>
<xsd:element name="pdbx_struct_mod_residue" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="parent_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_msym_genType

Super-types: None
Sub-types: None
Name pdbx_struct_msym_genType
Abstract no
Documentation Data items in the PDBX_STRUCT_MSYM_GEN category record details about the generation of the minimal asymmetric unit. For instance, this category can be used to provide this information for helical and point symmetry systems. The PDBX_STRUCT_MSYM_GEN data items provide the specifications of the components that constitute the asymmetric unit in terms of cartesian transformations of deposited coordinates. Example 1 - <VRPTx:pdbx_struct_msym_genCategory> <VRPTx:pdbx_struct_msym_gen entity_inst_id="A" msym_id="A" oper_expression="3"></VRPTx:pdbx_struct_msym_gen> <VRPTx:pdbx_struct_msym_gen entity_inst_id="B" msym_id="B" oper_expression="4"></VRPTx:pdbx_struct_msym_gen> <VRPTx:pdbx_struct_msym_gen entity_inst_id="B" msym_id="C" oper_expression="5"></VRPTx:pdbx_struct_msym_gen> </VRPTx:pdbx_struct_msym_genCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_msym_gen.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_msym_gen
entity_inst_id=" xsd:string [1]"
msym_id=" xsd:string [1]"
oper_expression=" xsd:string [1]"/> [0..*]
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_msym_genType">
<xsd:sequence>
<xsd:element name="pdbx_struct_msym_gen" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:attribute name="entity_inst_id" type=" xsd:string " use="required"/>
<xsd:attribute name="msym_id" type=" xsd:string " use="required"/>
<xsd:attribute name="oper_expression" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_nmr_ens_clustType

Super-types: None
Sub-types: None
Name pdbx_struct_nmr_ens_clustType
Abstract no
Documentation Data items in the PDBX_STRUCT_NMR_ENS_CLUST category record information about cluster analysis of the NMR ensemble structure. Example 1 - <VRPTx:pdbx_struct_nmr_ens_clustCategory> <VRPTx:pdbx_struct_nmr_ens_clust entry_id="5UB9"> <VRPTx:clusters_total_number>4</VRPTx:clusters_total_number> <VRPTx:conformers_total_number>20</VRPTx:conformers_total_number> <VRPTx:error>success</VRPTx:error> <VRPTx:outliers_total_number>2</VRPTx:outliers_total_number> </VRPTx:pdbx_struct_nmr_ens_clust> </VRPTx:pdbx_struct_nmr_ens_clustCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_struct_nmr_ens_clust
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:clusters_total_number> xsd:int (value >= 0) </VRPTx:clusters_total_number> [0..1]
<VRPTx:conformers_total_number> xsd:int (value >= 0) </VRPTx:conformers_total_number> [0..1]
<VRPTx:error> xsd:string </VRPTx:error> [0..1]
<VRPTx:outliers_total_number> xsd:int (value >= 0) </VRPTx:outliers_total_number> [0..1]
End All
</VRPTx:pdbx_struct_nmr_ens_clust>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_nmr_ens_clustType">
<xsd:sequence>
<xsd:element name="pdbx_struct_nmr_ens_clust" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="clusters_total_number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="conformers_total_number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="error" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="outliers_total_number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_nmr_ens_clust_genType

Super-types: None
Sub-types: None
Name pdbx_struct_nmr_ens_clust_genType
Abstract no
Documentation Data items in the PDBX_STRUCT_NMR_ENS_CLUST_GEN category records generation of clusters (group of conformers) by cluster analysis of the NMR ensemble structure. Example 1 - <VRPTx:pdbx_struct_nmr_ens_clust_genCategory> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="1"> <VRPTx:cluster_id>1</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="2"> <VRPTx:cluster_id>3</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="3"> <VRPTx:cluster_id>2</VRPTx:cluster_id> <VRPTx:medoid_conformer>Y</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="4"> <VRPTx:cluster_id>3</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="5"> <VRPTx:cluster_id>2</VRPTx:cluster_id> <VRPTx:medoid_conformer>Y</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="6"> <VRPTx:cluster_id>1</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="7"> <VRPTx:cluster_id>1</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="8"> <VRPTx:cluster_id>1</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="9"> <VRPTx:cluster_id>outlier</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="10"> <VRPTx:cluster_id>2</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="11"> <VRPTx:cluster_id>2</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="12"> <VRPTx:cluster_id>2</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="13"> <VRPTx:cluster_id>1</VRPTx:cluster_id> <VRPTx:medoid_conformer>Y</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="14"> <VRPTx:cluster_id>1</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="15"> <VRPTx:cluster_id>2</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="16"> <VRPTx:cluster_id>1</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="17"> <VRPTx:cluster_id>4</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="18"> <VRPTx:cluster_id>3</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="19"> <VRPTx:cluster_id>outlier</VRPTx:cluster_id> <VRPTx:medoid_conformer>N</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> <VRPTx:pdbx_struct_nmr_ens_clust_gen PDB_model_num="20"> <VRPTx:cluster_id>4</VRPTx:cluster_id> <VRPTx:medoid_conformer>Y</VRPTx:medoid_conformer> </VRPTx:pdbx_struct_nmr_ens_clust_gen> </VRPTx:pdbx_struct_nmr_ens_clust_genCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_struct_nmr_ens_clust_gen
PDB_model_num=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:cluster_id> xsd:string </VRPTx:cluster_id> [1]
<VRPTx:medoid_conformer> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:medoid_conformer> [0..1]
End All
</VRPTx:pdbx_struct_nmr_ens_clust_gen>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_nmr_ens_clust_genType">
<xsd:sequence>
<xsd:element name="pdbx_struct_nmr_ens_clust_gen" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="cluster_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="medoid_conformer" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="PDB_model_num" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_nmr_ens_domType

Super-types: None
Sub-types: None
Name pdbx_struct_nmr_ens_domType
Abstract no
Documentation Data items in the PDBX_STRUCT_NMR_ENS_DOM category records generation of domains (polypeptide chain segments) by domain identification of the NMR ensemble structure. Example 1 - <VRPTx:pdbx_struct_nmr_ens_domCategory> <VRPTx:pdbx_struct_nmr_ens_dom id="1"> <VRPTx:distance_rms_dev>0.800</VRPTx:distance_rms_dev> <VRPTx:distance_rms_dev_medoid>0.652</VRPTx:distance_rms_dev_medoid> <VRPTx:error>success</VRPTx:error> <VRPTx:medoid_model_number>3</VRPTx:medoid_model_number> <VRPTx:number_of_gaps>2</VRPTx:number_of_gaps> <VRPTx:number_of_monomers>96</VRPTx:number_of_monomers> </VRPTx:pdbx_struct_nmr_ens_dom> </VRPTx:pdbx_struct_nmr_ens_domCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_struct_nmr_ens_dom
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:distance_rms_dev
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:distance_rms_dev>
<VRPTx:distance_rms_dev_medoid
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:distance_rms_dev_medoid>
<VRPTx:error> xsd:string </VRPTx:error> [0..1]
<VRPTx:medoid_model_number> xsd:int </VRPTx:medoid_model_number> [0..1]
<VRPTx:number_of_gaps> xsd:int (value >= 0) </VRPTx:number_of_gaps> [0..1]
<VRPTx:number_of_monomers> xsd:int (value >= 0) </VRPTx:number_of_monomers> [0..1]
<VRPTx:percent_of_core> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:percent_of_core> [0..1]
End All
</VRPTx:pdbx_struct_nmr_ens_dom>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_nmr_ens_domType">
<xsd:sequence>
<xsd:element name="pdbx_struct_nmr_ens_dom" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="distance_rms_dev" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="distance_rms_dev_medoid" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="error" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="medoid_model_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_of_gaps" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_of_monomers" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="percent_of_core" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_nmr_ens_dom_limType

Super-types: None
Sub-types: None
Name pdbx_struct_nmr_ens_dom_limType
Abstract no
Documentation Data items in the PDBX_STRUCT_NMR_ENS_DOM_LIM category identify the start and end points of generated polypeptide chain segments (domains) of the NMR ensemble structure. Example 1 - <VRPTx:pdbx_struct_nmr_ens_dom_limCategory> <VRPTx:pdbx_struct_nmr_ens_dom_lim component_id="1" dom_id="1"> <VRPTx:beg_auth_asym_id>A</VRPTx:beg_auth_asym_id> <VRPTx:beg_auth_comp_id>THR</VRPTx:beg_auth_comp_id> <VRPTx:beg_auth_seq_id>515</VRPTx:beg_auth_seq_id> <VRPTx:end_auth_asym_id>A</VRPTx:end_auth_asym_id> <VRPTx:end_auth_comp_id>THR</VRPTx:end_auth_comp_id> <VRPTx:end_auth_seq_id>525</VRPTx:end_auth_seq_id> </VRPTx:pdbx_struct_nmr_ens_dom_lim> <VRPTx:pdbx_struct_nmr_ens_dom_lim component_id="2" dom_id="1"> <VRPTx:beg_auth_asym_id>A</VRPTx:beg_auth_asym_id> <VRPTx:beg_auth_comp_id>ASN</VRPTx:beg_auth_comp_id> <VRPTx:beg_auth_seq_id>530</VRPTx:beg_auth_seq_id> <VRPTx:end_auth_asym_id>A</VRPTx:end_auth_asym_id> <VRPTx:end_auth_comp_id>LYS</VRPTx:end_auth_comp_id> <VRPTx:end_auth_seq_id>555</VRPTx:end_auth_seq_id> </VRPTx:pdbx_struct_nmr_ens_dom_lim> <VRPTx:pdbx_struct_nmr_ens_dom_lim component_id="3" dom_id="1"> <VRPTx:beg_auth_asym_id>A</VRPTx:beg_auth_asym_id> <VRPTx:beg_auth_comp_id>ASP</VRPTx:beg_auth_comp_id> <VRPTx:beg_auth_seq_id>560</VRPTx:beg_auth_seq_id> <VRPTx:end_auth_asym_id>A</VRPTx:end_auth_asym_id> <VRPTx:end_auth_comp_id>ARG</VRPTx:end_auth_comp_id> <VRPTx:end_auth_seq_id>616</VRPTx:end_auth_seq_id> </VRPTx:pdbx_struct_nmr_ens_dom_lim> </VRPTx:pdbx_struct_nmr_ens_dom_limCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_struct_nmr_ens_dom_lim
component_id=" xsd:int [1]"
dom_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:beg_auth_asym_id> xsd:string </VRPTx:beg_auth_asym_id> [0..1]
<VRPTx:beg_auth_comp_id> xsd:string </VRPTx:beg_auth_comp_id> [0..1]
<VRPTx:beg_auth_seq_id> xsd:string </VRPTx:beg_auth_seq_id> [0..1]
<VRPTx:end_auth_asym_id> xsd:string </VRPTx:end_auth_asym_id> [0..1]
<VRPTx:end_auth_comp_id> xsd:string </VRPTx:end_auth_comp_id> [0..1]
<VRPTx:end_auth_seq_id> xsd:string </VRPTx:end_auth_seq_id> [0..1]
End All
</VRPTx:pdbx_struct_nmr_ens_dom_lim>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_nmr_ens_dom_limType">
<xsd:sequence>
<xsd:element name="pdbx_struct_nmr_ens_dom_lim" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="beg_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="component_id" type=" xsd:int " use="required"/>
<xsd:attribute name="dom_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_oper_listType

Super-types: None
Sub-types: None
Name pdbx_struct_oper_listType
Abstract no
Documentation Data items in the PDBX_STRUCT_OPER_LIST category describe Cartesian rotation and translation operations required to generate or transform the coordinates deposited with this entry. Example 1 - <VRPTx:pdbx_struct_oper_listCategory> <VRPTx:pdbx_struct_oper_list id="2"> <VRPTx:matrix11>0.247</VRPTx:matrix11> <VRPTx:matrix12>0.935</VRPTx:matrix12> <VRPTx:matrix13>0.256</VRPTx:matrix13> <VRPTx:matrix21>0.929</VRPTx:matrix21> <VRPTx:matrix22>0.153</VRPTx:matrix22> <VRPTx:matrix23>0.337</VRPTx:matrix23> <VRPTx:matrix31>0.276</VRPTx:matrix31> <VRPTx:matrix32>0.321</VRPTx:matrix32> <VRPTx:matrix33>-0.906</VRPTx:matrix33> <VRPTx:type>point symmetry operation</VRPTx:type> <VRPTx:vector1>-8.253</VRPTx:vector1> <VRPTx:vector2>-11.743</VRPTx:vector2> <VRPTx:vector3>-1.782</VRPTx:vector3> </VRPTx:pdbx_struct_oper_list> </VRPTx:pdbx_struct_oper_listCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_oper_list.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_oper_list
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:matrix11> xsd:decimal </VRPTx:matrix11> [0..1]
<VRPTx:matrix12> xsd:decimal </VRPTx:matrix12> [0..1]
<VRPTx:matrix13> xsd:decimal </VRPTx:matrix13> [0..1]
<VRPTx:matrix21> xsd:decimal </VRPTx:matrix21> [0..1]
<VRPTx:matrix22> xsd:decimal </VRPTx:matrix22> [0..1]
<VRPTx:matrix23> xsd:decimal </VRPTx:matrix23> [0..1]
<VRPTx:matrix31> xsd:decimal </VRPTx:matrix31> [0..1]
<VRPTx:matrix32> xsd:decimal </VRPTx:matrix32> [0..1]
<VRPTx:matrix33> xsd:decimal </VRPTx:matrix33> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [0..1]
<VRPTx:symmetry_operation> xsd:string </VRPTx:symmetry_operation> [0..1]
<VRPTx:type> xsd:string (value comes from list: {'identity operation'|'point symmetry operation'|'helical symmetry operation'|'crystal symmetry operation'|'3D crystal symmetry operation'|'2D crystal symmetry operation'|'transform to point frame'|'transform to helical frame'|'transform to crystal frame'|'transform to 2D crystal frame'|'transform to 3D crystal frame'|'build point asymmetric unit'|'build helical asymmetric unit'|'build 2D crystal asymmetric unit'|'build 3D crystal asymmetric unit'}) </VRPTx:type> [1]
<VRPTx:vector1> xsd:decimal </VRPTx:vector1> [0..1]
<VRPTx:vector2> xsd:decimal </VRPTx:vector2> [0..1]
<VRPTx:vector3> xsd:decimal </VRPTx:vector3> [0..1]
End All
</VRPTx:pdbx_struct_oper_list>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_oper_listType">
<xsd:sequence>
<xsd:element name="pdbx_struct_oper_list" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="matrix11" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix12" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix13" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix21" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix22" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix23" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix31" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix32" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix33" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="symmetry_operation" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="identity operation"/>
<xsd:enumeration value="point symmetry operation"/>
<xsd:enumeration value="helical symmetry operation"/>
<xsd:enumeration value="crystal symmetry operation"/>
<xsd:enumeration value="3D crystal symmetry operation"/>
<xsd:enumeration value="2D crystal symmetry operation"/>
<xsd:enumeration value="transform to point frame"/>
<xsd:enumeration value="transform to helical frame"/>
<xsd:enumeration value="transform to crystal frame"/>
<xsd:enumeration value="transform to 2D crystal frame"/>
<xsd:enumeration value="transform to 3D crystal frame"/>
<xsd:enumeration value="build point asymmetric unit"/>
<xsd:enumeration value="build helical asymmetric unit"/>
<xsd:enumeration value="build 2D crystal asymmetric unit"/>
<xsd:enumeration value="build 3D crystal asymmetric unit"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="vector1" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="vector2" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="vector3" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_ref_seq_deletionType

Super-types: None
Sub-types: None
Name pdbx_struct_ref_seq_deletionType
Abstract no
Documentation Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category annotate deletions in the sequence of the entity described in the referenced database entry. Example 1 - <VRPTx:pdbx_struct_ref_seq_deletionCategory> <VRPTx:pdbx_struct_ref_seq_deletion id="1"> <VRPTx:asym_id>A</VRPTx:asym_id> <VRPTx:comp_id>LEU</VRPTx:comp_id> <VRPTx:db_code>P15456</VRPTx:db_code> <VRPTx:db_name>UNP</VRPTx:db_name> <VRPTx:db_seq_id>23</VRPTx:db_seq_id> <VRPTx:details xsi:nil="true" /> </VRPTx:pdbx_struct_ref_seq_deletion> <VRPTx:pdbx_struct_ref_seq_deletion id="1"> <VRPTx:asym_id>A</VRPTx:asym_id> <VRPTx:comp_id>THR</VRPTx:comp_id> <VRPTx:db_code>P15456</VRPTx:db_code> <VRPTx:db_name>UNP</VRPTx:db_name> <VRPTx:db_seq_id>24</VRPTx:db_seq_id> <VRPTx:details xsi:nil="true" /> </VRPTx:pdbx_struct_ref_seq_deletion> <VRPTx:pdbx_struct_ref_seq_deletion id="1"> <VRPTx:asym_id>A</VRPTx:asym_id> <VRPTx:comp_id>GLN</VRPTx:comp_id> <VRPTx:db_code>P15456</VRPTx:db_code> <VRPTx:db_name>UNP</VRPTx:db_name> <VRPTx:db_seq_id>25</VRPTx:db_seq_id> <VRPTx:details xsi:nil="true" /> </VRPTx:pdbx_struct_ref_seq_deletion> </VRPTx:pdbx_struct_ref_seq_deletionCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_ref_seq_deletion.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_ref_seq_deletion
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:asym_id> xsd:string </VRPTx:asym_id> [1]
<VRPTx:comp_id> xsd:string </VRPTx:comp_id> [1]
<VRPTx:db_code> xsd:string </VRPTx:db_code> [1]
<VRPTx:db_name> xsd:string </VRPTx:db_name> [1]
<VRPTx:db_seq_id> xsd:int </VRPTx:db_seq_id> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
End All
</VRPTx:pdbx_struct_ref_seq_deletion>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_ref_seq_deletionType">
<xsd:sequence>
<xsd:element name="pdbx_struct_ref_seq_deletion" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="db_code" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="db_name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="db_seq_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_ref_seq_insertionType

Super-types: None
Sub-types: None
Name pdbx_struct_ref_seq_insertionType
Abstract no
Documentation Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category annotate insertions in the sequence of the entity described in the referenced database entry. Example 1 - <VRPTx:pdbx_struct_ref_seq_insertionCategory> <VRPTx:pdbx_struct_ref_seq_insertion id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:asym_id>A</VRPTx:asym_id> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_seq_id>104</VRPTx:auth_seq_id> <VRPTx:comp_id>GLY</VRPTx:comp_id> <VRPTx:db_code>P00752</VRPTx:db_code> <VRPTx:db_name>UNP</VRPTx:db_name> <VRPTx:details>INSERTION</VRPTx:details> <VRPTx:seq_id>102</VRPTx:seq_id> </VRPTx:pdbx_struct_ref_seq_insertion> <VRPTx:pdbx_struct_ref_seq_insertion id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:asym_id>A</VRPTx:asym_id> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_seq_id>105</VRPTx:auth_seq_id> <VRPTx:comp_id>TRP</VRPTx:comp_id> <VRPTx:db_code>P00752</VRPTx:db_code> <VRPTx:db_name>UNP</VRPTx:db_name> <VRPTx:details>INSERTION</VRPTx:details> <VRPTx:seq_id>103</VRPTx:seq_id> </VRPTx:pdbx_struct_ref_seq_insertion> </VRPTx:pdbx_struct_ref_seq_insertionCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_ref_seq_insertion.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_ref_seq_insertion
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:asym_id> xsd:string </VRPTx:asym_id> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:comp_id> xsd:string </VRPTx:comp_id> [1]
<VRPTx:db_code> xsd:string </VRPTx:db_code> [1]
<VRPTx:db_name> xsd:string </VRPTx:db_name> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:seq_id> xsd:int </VRPTx:seq_id> [1]
End All
</VRPTx:pdbx_struct_ref_seq_insertion>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_ref_seq_insertionType">
<xsd:sequence>
<xsd:element name="pdbx_struct_ref_seq_insertion" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="db_code" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="db_name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="seq_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_sheet_hbondType

Super-types: None
Sub-types: None
Name pdbx_struct_sheet_hbondType
Abstract no
Documentation Data items in the PDBX_STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta sheet. This category is provided for cases where only a single hydrogen bond is used to register the two residue ranges. Category STRUCT_SHEET_HBOND should be used when the initial and terminal hydrogen bonds for strand pair are known.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_sheet_hbond.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_sheet_hbond
range_id_1=" xsd:string [1]"
range_id_2=" xsd:string [1]"
sheet_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:range_1_PDB_ins_code> xsd:string </VRPTx:range_1_PDB_ins_code> [0..1]
<VRPTx:range_1_auth_asym_id> xsd:string </VRPTx:range_1_auth_asym_id> [0..1]
<VRPTx:range_1_auth_atom_id> xsd:string </VRPTx:range_1_auth_atom_id> [0..1]
<VRPTx:range_1_auth_comp_id> xsd:string </VRPTx:range_1_auth_comp_id> [0..1]
<VRPTx:range_1_auth_seq_id> xsd:string </VRPTx:range_1_auth_seq_id> [0..1]
<VRPTx:range_1_label_asym_id> xsd:string </VRPTx:range_1_label_asym_id> [0..1]
<VRPTx:range_1_label_atom_id> xsd:string </VRPTx:range_1_label_atom_id> [1]
<VRPTx:range_1_label_comp_id> xsd:string </VRPTx:range_1_label_comp_id> [0..1]
<VRPTx:range_1_label_seq_id> xsd:int </VRPTx:range_1_label_seq_id> [1]
<VRPTx:range_2_PDB_ins_code> xsd:string </VRPTx:range_2_PDB_ins_code> [0..1]
<VRPTx:range_2_auth_asym_id> xsd:string </VRPTx:range_2_auth_asym_id> [0..1]
<VRPTx:range_2_auth_atom_id> xsd:string </VRPTx:range_2_auth_atom_id> [0..1]
<VRPTx:range_2_auth_comp_id> xsd:string </VRPTx:range_2_auth_comp_id> [0..1]
<VRPTx:range_2_auth_seq_id> xsd:string </VRPTx:range_2_auth_seq_id> [0..1]
<VRPTx:range_2_label_asym_id> xsd:string </VRPTx:range_2_label_asym_id> [0..1]
<VRPTx:range_2_label_atom_id> xsd:string </VRPTx:range_2_label_atom_id> [1]
<VRPTx:range_2_label_comp_id> xsd:string </VRPTx:range_2_label_comp_id> [0..1]
<VRPTx:range_2_label_seq_id> xsd:int </VRPTx:range_2_label_seq_id> [1]
End All
</VRPTx:pdbx_struct_sheet_hbond>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_sheet_hbondType">
<xsd:sequence>
<xsd:element name="pdbx_struct_sheet_hbond" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="range_1_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_label_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_1_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_label_seq_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_2_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_label_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_2_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_label_seq_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="range_id_1" type=" xsd:string " use="required"/>
<xsd:attribute name="range_id_2" type=" xsd:string " use="required"/>
<xsd:attribute name="sheet_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_struct_special_symmetryType

Super-types: None
Sub-types: None
Name pdbx_struct_special_symmetryType
Abstract no
Documentation Data items in the PDBX_STRUCT_SPECIAL_SYMMETRY category list the molecular components that lie on special symmetry positions. Example 1 - <VRPTx:pdbx_struct_special_symmetryCategory> <VRPTx:pdbx_struct_special_symmetry id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>Q</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>ATP</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>412</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> </VRPTx:pdbx_struct_special_symmetry> </VRPTx:pdbx_struct_special_symmetryCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_struct_special_symmetry.html.
XML Instance Representation
<...>
<VRPTx:pdbx_struct_special_symmetry
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [0..1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [0..1]
<VRPTx:label_seq_id> xsd:int </VRPTx:label_seq_id> [0..1]
End All
</VRPTx:pdbx_struct_special_symmetry>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_struct_special_symmetryType">
<xsd:sequence>
<xsd:element name="pdbx_struct_special_symmetry" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_unobs_or_zero_occ_atomsType

Super-types: None
Sub-types: None
Name pdbx_unobs_or_zero_occ_atomsType
Abstract no
Documentation Data items in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS category list the atoms within the entry that are either unobserved or have zero occupancy/ Example 1 - <VRPTx:pdbx_unobs_or_zero_occ_atomsCategory> <VRPTx:pdbx_unobs_or_zero_occ_atoms id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>CG</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>ARG</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>412</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:occupancy_flag>1</VRPTx:occupancy_flag> <VRPTx:polymer_flag>Y</VRPTx:polymer_flag> </VRPTx:pdbx_unobs_or_zero_occ_atoms> <VRPTx:pdbx_unobs_or_zero_occ_atoms id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>CD</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>ARG</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>412</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:occupancy_flag>1</VRPTx:occupancy_flag> <VRPTx:polymer_flag>Y</VRPTx:polymer_flag> </VRPTx:pdbx_unobs_or_zero_occ_atoms> <VRPTx:pdbx_unobs_or_zero_occ_atoms id="3"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>NE</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>ARG</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>412</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:occupancy_flag>1</VRPTx:occupancy_flag> <VRPTx:polymer_flag>Y</VRPTx:polymer_flag> </VRPTx:pdbx_unobs_or_zero_occ_atoms> <VRPTx:pdbx_unobs_or_zero_occ_atoms id="4"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>CZ</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>ARG</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>412</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:occupancy_flag>1</VRPTx:occupancy_flag> <VRPTx:polymer_flag>Y</VRPTx:polymer_flag> </VRPTx:pdbx_unobs_or_zero_occ_atoms> <VRPTx:pdbx_unobs_or_zero_occ_atoms id="5"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>NH1</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>ARG</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>412</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:occupancy_flag>1</VRPTx:occupancy_flag> <VRPTx:polymer_flag>Y</VRPTx:polymer_flag> </VRPTx:pdbx_unobs_or_zero_occ_atoms> <VRPTx:pdbx_unobs_or_zero_occ_atoms id="6"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>NH2</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>ARG</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>412</VRPTx:auth_seq_id> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:occupancy_flag>1</VRPTx:occupancy_flag> <VRPTx:polymer_flag>Y</VRPTx:polymer_flag> </VRPTx:pdbx_unobs_or_zero_occ_atoms> </VRPTx:pdbx_unobs_or_zero_occ_atomsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_unobs_or_zero_occ_atoms.html.
XML Instance Representation
<...>
<VRPTx:pdbx_unobs_or_zero_occ_atoms
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [0..1]
<VRPTx:label_atom_id> xsd:string </VRPTx:label_atom_id> [0..1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [0..1]
<VRPTx:label_seq_id> xsd:int </VRPTx:label_seq_id> [0..1]
<VRPTx:occupancy_flag> xsd:int (value comes from list: {'1'|'0'}) </VRPTx:occupancy_flag> [1]
<VRPTx:polymer_flag> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:polymer_flag> [1]
End All
</VRPTx:pdbx_unobs_or_zero_occ_atoms>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_unobs_or_zero_occ_atomsType">
<xsd:sequence>
<xsd:element name="pdbx_unobs_or_zero_occ_atoms" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_flag" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:enumeration value="1"/>
<xsd:enumeration value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="polymer_flag" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_unobs_or_zero_occ_residuesType

Super-types: None
Sub-types: None
Name pdbx_unobs_or_zero_occ_residuesType
Abstract no
Documentation Data items in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES category list the residues within the entry that are not observed or have zero occupancy. Example 1 - <VRPTx:pdbx_unobs_or_zero_occ_residuesCategory> <VRPTx:pdbx_unobs_or_zero_occ_residues id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>VAL</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>36</VRPTx:auth_seq_id> <VRPTx:occupancy_flag>1</VRPTx:occupancy_flag> <VRPTx:polymer_flag>Y</VRPTx:polymer_flag> </VRPTx:pdbx_unobs_or_zero_occ_residues> <VRPTx:pdbx_unobs_or_zero_occ_residues id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>ARG</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>108</VRPTx:auth_seq_id> <VRPTx:occupancy_flag>1</VRPTx:occupancy_flag> <VRPTx:polymer_flag>Y</VRPTx:polymer_flag> </VRPTx:pdbx_unobs_or_zero_occ_residues> <VRPTx:pdbx_unobs_or_zero_occ_residues id="3"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>D</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>PPI</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>438</VRPTx:auth_seq_id> <VRPTx:occupancy_flag>1</VRPTx:occupancy_flag> <VRPTx:polymer_flag>N</VRPTx:polymer_flag> </VRPTx:pdbx_unobs_or_zero_occ_residues> </VRPTx:pdbx_unobs_or_zero_occ_residuesCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_unobs_or_zero_occ_residues.html.
XML Instance Representation
<...>
<VRPTx:pdbx_unobs_or_zero_occ_residues
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [0..1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [0..1]
<VRPTx:label_seq_id> xsd:int </VRPTx:label_seq_id> [0..1]
<VRPTx:occupancy_flag> xsd:int (value comes from list: {'1'|'0'}) </VRPTx:occupancy_flag> [1]
<VRPTx:polymer_flag> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:polymer_flag> [1]
End All
</VRPTx:pdbx_unobs_or_zero_occ_residues>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_unobs_or_zero_occ_residuesType">
<xsd:sequence>
<xsd:element name="pdbx_unobs_or_zero_occ_residues" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_flag" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:enumeration value="1"/>
<xsd:enumeration value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="polymer_flag" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_chiralType

Super-types: None
Sub-types: None
Name pdbx_validate_chiralType
Abstract no
Documentation Data items in the PDBX_VALIDATE_CHIRAL category list the residues that contain unexpected configuration of chiral centers. IMPROPER HA N C CB chirality CA IMPROPER HB1 HB2 CA CG stereo CB as this number approaches (+) or (-) 180.0, then the error in predicting the true chirality of the center increases. Improper dihedrals are a measure of the chirality/planarity of the structure at a specific atom. Values around -35 or +35 are expected for chiral atoms, and values around 0 for planar atoms. HERE improper C---N----CA---CB done expected answer is around -120 mean -122.52 D-amino acid is +120.0 Example 1 - <VRPTx:pdbx_validate_chiralCategory> <VRPTx:pdbx_validate_chiral id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>0</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>ASP</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>B</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>405</VRPTx:auth_seq_id> <VRPTx:details>ALPHA-CARBON</VRPTx:details> <VRPTx:omega>150.48</VRPTx:omega> </VRPTx:pdbx_validate_chiral> </VRPTx:pdbx_validate_chiralCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_chiral.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_chiral
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:omega> xsd:decimal (-180.0 <= value <= 180.0) </VRPTx:omega> [0..1]
End All
</VRPTx:pdbx_validate_chiral>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_chiralType">
<xsd:sequence>
<xsd:element name="pdbx_validate_chiral" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="omega" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-180.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_close_contactType

Super-types: None
Sub-types: None
Name pdbx_validate_close_contactType
Abstract no
Documentation Data items in the PDBX_VALIDATE_CLOSE_CONTACT category list the atoms within the entry that are in close contact with regard the distances expected from either covalent bonding or closest approach by van der Waals contacts. Contacts within the asymmetric unit are considered. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstroms is used. Example 1 - <VRPTx:pdbx_validate_close_contactCategory> <VRPTx:pdbx_validate_close_contact id="1"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id_1>B</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>B</VRPTx:auth_asym_id_2> <VRPTx:auth_atom_id_1 xsi:nil="true" /> <VRPTx:auth_atom_id_2 xsi:nil="true" /> <VRPTx:auth_comp_id_1>VAL</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>ARG</VRPTx:auth_comp_id_2> <VRPTx:auth_seq_id_1>36</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>108</VRPTx:auth_seq_id_2> <VRPTx:dist>2.16</VRPTx:dist> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> </VRPTx:pdbx_validate_close_contact> <VRPTx:pdbx_validate_close_contact id="2"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id_1>B</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>B</VRPTx:auth_asym_id_2> <VRPTx:auth_atom_id_1 xsi:nil="true" /> <VRPTx:auth_atom_id_2 xsi:nil="true" /> <VRPTx:auth_comp_id_1>ARG</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>VAL</VRPTx:auth_comp_id_2> <VRPTx:auth_seq_id_1>108</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>36</VRPTx:auth_seq_id_2> <VRPTx:dist>2.16</VRPTx:dist> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> </VRPTx:pdbx_validate_close_contact> </VRPTx:pdbx_validate_close_contactCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_close_contact.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_close_contact
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id_1> xsd:string </VRPTx:auth_asym_id_1> [1]
<VRPTx:auth_asym_id_2> xsd:string </VRPTx:auth_asym_id_2> [1]
<VRPTx:auth_atom_id_1> xsd:string </VRPTx:auth_atom_id_1> [1]
<VRPTx:auth_atom_id_2> xsd:string </VRPTx:auth_atom_id_2> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:clash_magnitude
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:clash_magnitude>
<VRPTx:dist
units="angstroms [0..1]"> [1]
xsd:decimal
</VRPTx:dist>
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
<VRPTx:symm_as_xyz_1> xsd:string </VRPTx:symm_as_xyz_1> [0..1]
<VRPTx:symm_as_xyz_2> xsd:string </VRPTx:symm_as_xyz_2> [0..1]
End All
</VRPTx:pdbx_validate_close_contact>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_close_contactType">
<xsd:sequence>
<xsd:element name="pdbx_validate_close_contact" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="clash_magnitude" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="dist" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="symm_as_xyz_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="symm_as_xyz_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_main_chain_planeType

Super-types: None
Sub-types: None
Name pdbx_validate_main_chain_planeType
Abstract no
Documentation Data items in the PDBX_VALIDATE_MAIN_CHAIN_PLANE category list the residues that contain unexpected deviations from planes for main chain atoms as defined by the improper torsion angle describing planarity: PLANARITY = C(i-1) - CA(i-1) - N(i) - O(i-1) ==> planar < 5 as a pseudo torsion Example 1 - <VRPTx:pdbx_validate_main_chain_planeCategory> <VRPTx:pdbx_validate_main_chain_plane id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>0</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>G</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>TRP</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>20</VRPTx:auth_seq_id> <VRPTx:improper_torsion_angle>29.901</VRPTx:improper_torsion_angle> </VRPTx:pdbx_validate_main_chain_plane> <VRPTx:pdbx_validate_main_chain_plane id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>0</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>G</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>TRP</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>21</VRPTx:auth_seq_id> <VRPTx:improper_torsion_angle>-42.450</VRPTx:improper_torsion_angle> </VRPTx:pdbx_validate_main_chain_plane> </VRPTx:pdbx_validate_main_chain_planeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_main_chain_plane.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_main_chain_plane
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:improper_torsion_angle
units="degrees [0..1]"> [1]
xsd:decimal
</VRPTx:improper_torsion_angle>
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
End All
</VRPTx:pdbx_validate_main_chain_plane>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_main_chain_planeType">
<xsd:sequence>
<xsd:element name="pdbx_validate_main_chain_plane" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="improper_torsion_angle" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_nmr_chem_shiftType

Super-types: None
Sub-types: None
Name pdbx_validate_nmr_chem_shiftType
Abstract no
Documentation Items in the PDBX_VALIDATE_NMR_CHEM_SHIFT category provide information about assigned chemical shifts that deviate from expected BMRB standards by 5 * the expected RMSD.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_nmr_chem_shift
id=" xsd:int [1]"
list_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:Zscore> xsd:decimal </VRPTx:Zscore> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:target_val> xsd:decimal </VRPTx:target_val> [0..1]
<VRPTx:val> xsd:decimal </VRPTx:val> [0..1]
End All
</VRPTx:pdbx_validate_nmr_chem_shift>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_nmr_chem_shiftType">
<xsd:sequence>
<xsd:element name="pdbx_validate_nmr_chem_shift" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Zscore" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="target_val" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="val" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
<xsd:attribute name="list_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_peptide_omegaType

Super-types: None
Sub-types: None
Name pdbx_validate_peptide_omegaType
Abstract no
Documentation Data items in the PDBX_VALIDATE_PEPTIDE_OMEGA category list the residues that contain peptide bonds deviate significantly from both cis and trans conformation. cis bonds, if any, are listed on cispep records. trans is defined as 180 +/- 30 and cis is defined as 0 +/- 30 degrees. Example 1 - <VRPTx:pdbx_validate_peptide_omegaCategory> <VRPTx:pdbx_validate_peptide_omega id="1"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_model_num>0</VRPTx:PDB_model_num> <VRPTx:auth_asym_id_1>ASP</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>ARG</VRPTx:auth_asym_id_2> <VRPTx:auth_comp_id_1>A</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>A</VRPTx:auth_comp_id_2> <VRPTx:auth_seq_id_1>414</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>413</VRPTx:auth_seq_id_2> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> <VRPTx:omega>147.84</VRPTx:omega> </VRPTx:pdbx_validate_peptide_omega> <VRPTx:pdbx_validate_peptide_omega id="2"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_model_num>0</VRPTx:PDB_model_num> <VRPTx:auth_asym_id_1>ASN</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>ALA</VRPTx:auth_asym_id_2> <VRPTx:auth_comp_id_1>B</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>B</VRPTx:auth_comp_id_2> <VRPTx:auth_seq_id_1>289</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>288</VRPTx:auth_seq_id_2> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> <VRPTx:omega>-39.12</VRPTx:omega> </VRPTx:pdbx_validate_peptide_omega> </VRPTx:pdbx_validate_peptide_omegaCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_peptide_omega.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_peptide_omega
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id_1> xsd:string </VRPTx:auth_asym_id_1> [1]
<VRPTx:auth_asym_id_2> xsd:string </VRPTx:auth_asym_id_2> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
<VRPTx:omega> xsd:decimal (-180.0 <= value <= 180.0) </VRPTx:omega> [1]
End All
</VRPTx:pdbx_validate_peptide_omega>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_peptide_omegaType">
<xsd:sequence>
<xsd:element name="pdbx_validate_peptide_omega" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="omega" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-180.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_planesType

Super-types: None
Sub-types: None
Name pdbx_validate_planesType
Abstract no
Documentation Data items in the PDBX_VALIDATE_PLANES category list the residues that contain unexpected deviations from planes centers. Example 1 - <VRPTx:pdbx_validate_planesCategory> <VRPTx:pdbx_validate_planes id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>DG</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:rmsd>0.068</VRPTx:rmsd> <VRPTx:type>SIDE CHAIN</VRPTx:type> </VRPTx:pdbx_validate_planes> <VRPTx:pdbx_validate_planes id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>DT</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>4</VRPTx:auth_seq_id> <VRPTx:rmsd>0.198</VRPTx:rmsd> <VRPTx:type>SIDE CHAIN</VRPTx:type> </VRPTx:pdbx_validate_planes> <VRPTx:pdbx_validate_planes id="3"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>DC</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>8</VRPTx:auth_seq_id> <VRPTx:rmsd>0.090</VRPTx:rmsd> <VRPTx:type>SIDE CHAIN</VRPTx:type> </VRPTx:pdbx_validate_planes> </VRPTx:pdbx_validate_planesCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_planes.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_planes
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:rmsd
units="angstroms_squared [0..1]"> [1]
xsd:decimal
</VRPTx:rmsd>
<VRPTx:type> xsd:string (value comes from list: {'MAIN_CHAIN'|'SIDE_CHAIN'|'MAIN CHAIN'|'SIDE CHAIN'}) </VRPTx:type> [1]
End All
</VRPTx:pdbx_validate_planes>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_planesType">
<xsd:sequence>
<xsd:element name="pdbx_validate_planes" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rmsd" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="MAIN_CHAIN"/>
<xsd:enumeration value="SIDE_CHAIN"/>
<xsd:enumeration value="MAIN CHAIN"/>
<xsd:enumeration value="SIDE CHAIN"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_planes_atomType

Super-types: None
Sub-types: None
Name pdbx_validate_planes_atomType
Abstract no
Documentation Data items in the PDBX_VALIDATE_PLANES_ATOM category list the residues that contain unexpected deviations from planes centers. Example 1 - <VRPTx:pdbx_validate_planes_atomCategory> <VRPTx:pdbx_validate_planes_atom id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.003</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>N1</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.011</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C2</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="3"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.074</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>N2</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="4"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.005</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>N3</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="5"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.010</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C4</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="6"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.029</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C5</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="7"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.039</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C6</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="8"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.074</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>O6</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="9"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.050</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>N7</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="10"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.129</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C8</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="11"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.033</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>N9</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="12"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.147</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DG</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C1&apos;</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>3</VRPTx:auth_seq_id> <VRPTx:plane_id>1</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> <VRPTx:pdbx_validate_planes_atom id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:atom_deviation>0.069</VRPTx:atom_deviation> <VRPTx:auth_asym_id>DT</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>N1</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>A</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>4</VRPTx:auth_seq_id> <VRPTx:plane_id>2</VRPTx:plane_id> </VRPTx:pdbx_validate_planes_atom> </VRPTx:pdbx_validate_planes_atomCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_planes_atom.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_planes_atom
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:atom_deviation
units="angstroms_squared [0..1]"> [1]
xsd:decimal
</VRPTx:atom_deviation>
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:plane_id> xsd:int </VRPTx:plane_id> [1]
End All
</VRPTx:pdbx_validate_planes_atom>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_planes_atomType">
<xsd:sequence>
<xsd:element name="pdbx_validate_planes_atom" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="atom_deviation" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="plane_id" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_polymer_linkageType

Super-types: None
Sub-types: None
Name pdbx_validate_polymer_linkageType
Abstract no
Documentation Data items in the PDBX_VALIDATE_POLYMER_LINKAGE category list the polymer linkages within the entry that are outside of typical covalent distances. Example 1 - <VRPTx:pdbx_validate_polymer_linkageCategory> <VRPTx:pdbx_validate_polymer_linkage id="1"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id_1>B</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>B</VRPTx:auth_asym_id_2> <VRPTx:auth_atom_id_1 xsi:nil="true" /> <VRPTx:auth_atom_id_2 xsi:nil="true" /> <VRPTx:auth_comp_id_1>VAL</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>ARG</VRPTx:auth_comp_id_2> <VRPTx:auth_seq_id_1>107</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>108</VRPTx:auth_seq_id_2> <VRPTx:dist>3.16</VRPTx:dist> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> </VRPTx:pdbx_validate_polymer_linkage> <VRPTx:pdbx_validate_polymer_linkage id="2"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id_1>B</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>B</VRPTx:auth_asym_id_2> <VRPTx:auth_atom_id_1 xsi:nil="true" /> <VRPTx:auth_atom_id_2 xsi:nil="true" /> <VRPTx:auth_comp_id_1>ARG</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>LYS</VRPTx:auth_comp_id_2> <VRPTx:auth_seq_id_1>110</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>110</VRPTx:auth_seq_id_2> <VRPTx:dist>2.95</VRPTx:dist> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> </VRPTx:pdbx_validate_polymer_linkage> </VRPTx:pdbx_validate_polymer_linkageCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_polymer_linkage.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_polymer_linkage
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id_1> xsd:string </VRPTx:auth_asym_id_1> [1]
<VRPTx:auth_asym_id_2> xsd:string </VRPTx:auth_asym_id_2> [1]
<VRPTx:auth_atom_id_1> xsd:string </VRPTx:auth_atom_id_1> [1]
<VRPTx:auth_atom_id_2> xsd:string </VRPTx:auth_atom_id_2> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:dist
units="angstroms [0..1]"> [1]
xsd:decimal
</VRPTx:dist>
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
End All
</VRPTx:pdbx_validate_polymer_linkage>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_polymer_linkageType">
<xsd:sequence>
<xsd:element name="pdbx_validate_polymer_linkage" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="dist" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_rmsd_angleType

Super-types: None
Sub-types: None
Name pdbx_validate_rmsd_angleType
Abstract no
Documentation Data items in the PDBX_VALIDATE_RMSD_ANGLE category list the covalent bond angles found in an entry that have values which deviate from expected values by more than 6*rmsd for the particular entry from the expected standard value Example 1 - <VRPTx:pdbx_validate_rmsd_angleCategory> <VRPTx:pdbx_validate_rmsd_angle id="1"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_ins_code_3 xsi:nil="true" /> <VRPTx:PDB_model_num>0</VRPTx:PDB_model_num> <VRPTx:angle_deviation>-3.14</VRPTx:angle_deviation> <VRPTx:angle_value>117.16</VRPTx:angle_value> <VRPTx:auth_asym_id_1>A</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>A</VRPTx:auth_asym_id_2> <VRPTx:auth_asym_id_3>A</VRPTx:auth_asym_id_3> <VRPTx:auth_atom_id_1>NE</VRPTx:auth_atom_id_1> <VRPTx:auth_atom_id_2>CZ</VRPTx:auth_atom_id_2> <VRPTx:auth_atom_id_3>NH2</VRPTx:auth_atom_id_3> <VRPTx:auth_comp_id_1>ARG</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>ARG</VRPTx:auth_comp_id_2> <VRPTx:auth_comp_id_3>ARG</VRPTx:auth_comp_id_3> <VRPTx:auth_seq_id_1>35</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>35</VRPTx:auth_seq_id_2> <VRPTx:auth_seq_id_3>35</VRPTx:auth_seq_id_3> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> <VRPTx:label_alt_id_3 xsi:nil="true" /> <VRPTx:linker_flag>N</VRPTx:linker_flag> </VRPTx:pdbx_validate_rmsd_angle> <VRPTx:pdbx_validate_rmsd_angle id="2"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_ins_code_3 xsi:nil="true" /> <VRPTx:PDB_model_num>0</VRPTx:PDB_model_num> <VRPTx:angle_deviation>34.68</VRPTx:angle_deviation> <VRPTx:angle_value>148.88</VRPTx:angle_value> <VRPTx:auth_asym_id_1>A</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>A</VRPTx:auth_asym_id_2> <VRPTx:auth_asym_id_3>A</VRPTx:auth_asym_id_3> <VRPTx:auth_atom_id_1>CB</VRPTx:auth_atom_id_1> <VRPTx:auth_atom_id_2>CG</VRPTx:auth_atom_id_2> <VRPTx:auth_atom_id_3>CD</VRPTx:auth_atom_id_3> <VRPTx:auth_comp_id_1>GLU</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>GLU</VRPTx:auth_comp_id_2> <VRPTx:auth_comp_id_3>GLU</VRPTx:auth_comp_id_3> <VRPTx:auth_seq_id_1>166</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>166</VRPTx:auth_seq_id_2> <VRPTx:auth_seq_id_3>166</VRPTx:auth_seq_id_3> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> <VRPTx:label_alt_id_3 xsi:nil="true" /> <VRPTx:linker_flag>N</VRPTx:linker_flag> </VRPTx:pdbx_validate_rmsd_angle> </VRPTx:pdbx_validate_rmsd_angleCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_rmsd_angle.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_rmsd_angle
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:PDB_ins_code_3> xsd:string </VRPTx:PDB_ins_code_3> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:Zscore> xsd:decimal </VRPTx:Zscore> [0..1]
<VRPTx:angle_deviation
units="degrees [0..1]"> [1]
xsd:decimal
</VRPTx:angle_deviation>
<VRPTx:angle_minimum_diff_to_kb> xsd:decimal (value >= 0.0) </VRPTx:angle_minimum_diff_to_kb> [0..1]
<VRPTx:angle_standard_deviation> xsd:decimal (value >= 0.0) </VRPTx:angle_standard_deviation> [0..1]
<VRPTx:angle_target_value
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_target_value>
<VRPTx:angle_value
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:angle_value>
<VRPTx:auth_asym_id_1> xsd:string </VRPTx:auth_asym_id_1> [1]
<VRPTx:auth_asym_id_2> xsd:string </VRPTx:auth_asym_id_2> [1]
<VRPTx:auth_asym_id_3> xsd:string </VRPTx:auth_asym_id_3> [1]
<VRPTx:auth_atom_id_1> xsd:string </VRPTx:auth_atom_id_1> [1]
<VRPTx:auth_atom_id_2> xsd:string </VRPTx:auth_atom_id_2> [1]
<VRPTx:auth_atom_id_3> xsd:string </VRPTx:auth_atom_id_3> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_comp_id_3> xsd:string </VRPTx:auth_comp_id_3> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:auth_seq_id_3> xsd:string </VRPTx:auth_seq_id_3> [1]
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
<VRPTx:label_alt_id_3> xsd:string </VRPTx:label_alt_id_3> [0..1]
<VRPTx:linker_flag> xsd:string </VRPTx:linker_flag> [0..1]
<VRPTx:number_angles_in_kb> xsd:int (value >= 0) </VRPTx:number_angles_in_kb> [0..1]
End All
</VRPTx:pdbx_validate_rmsd_angle>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_rmsd_angleType">
<xsd:sequence>
<xsd:element name="pdbx_validate_rmsd_angle" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_3" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="Zscore" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="angle_deviation" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_minimum_diff_to_kb" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="angle_standard_deviation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="angle_target_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="angle_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_3" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_3" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="linker_flag" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_angles_in_kb" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_rmsd_bondType

Super-types: None
Sub-types: None
Name pdbx_validate_rmsd_bondType
Abstract no
Documentation Data items in the PDBX_VALIDATE_RMSD_BOND category list the covalent bonds that have values which deviate from expected values by more than 6*rmsd. Example 1 - <VRPTx:pdbx_validate_rmsd_bondCategory> <VRPTx:pdbx_validate_rmsd_bond id="1"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_model_num>0</VRPTx:PDB_model_num> <VRPTx:auth_asym_id_1>A</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>A</VRPTx:auth_asym_id_2> <VRPTx:auth_atom_id_1>CD</VRPTx:auth_atom_id_1> <VRPTx:auth_atom_id_2>CE</VRPTx:auth_atom_id_2> <VRPTx:auth_comp_id_1>LYS</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>LYS</VRPTx:auth_comp_id_2> <VRPTx:auth_seq_id_1>152</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>152</VRPTx:auth_seq_id_2> <VRPTx:bond_deviation>-0.372</VRPTx:bond_deviation> <VRPTx:bond_value>1.136</VRPTx:bond_value> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> <VRPTx:linker_flag>N</VRPTx:linker_flag> </VRPTx:pdbx_validate_rmsd_bond> <VRPTx:pdbx_validate_rmsd_bond id="2"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_model_num>0</VRPTx:PDB_model_num> <VRPTx:auth_asym_id_1>A</VRPTx:auth_asym_id_1> <VRPTx:auth_asym_id_2>A</VRPTx:auth_asym_id_2> <VRPTx:auth_atom_id_1>CG</VRPTx:auth_atom_id_1> <VRPTx:auth_atom_id_2>CD</VRPTx:auth_atom_id_2> <VRPTx:auth_comp_id_1>GLU</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>GLU</VRPTx:auth_comp_id_2> <VRPTx:auth_seq_id_1>166</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>166</VRPTx:auth_seq_id_2> <VRPTx:bond_deviation>-0.622</VRPTx:bond_deviation> <VRPTx:bond_value>0.893</VRPTx:bond_value> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> <VRPTx:linker_flag>N</VRPTx:linker_flag> </VRPTx:pdbx_validate_rmsd_bond> </VRPTx:pdbx_validate_rmsd_bondCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_rmsd_bond.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_rmsd_bond
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:Zscore> xsd:decimal </VRPTx:Zscore> [0..1]
<VRPTx:auth_asym_id_1> xsd:string </VRPTx:auth_asym_id_1> [1]
<VRPTx:auth_asym_id_2> xsd:string </VRPTx:auth_asym_id_2> [1]
<VRPTx:auth_atom_id_1> xsd:string </VRPTx:auth_atom_id_1> [1]
<VRPTx:auth_atom_id_2> xsd:string </VRPTx:auth_atom_id_2> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:bond_deviation
units="angstroms [0..1]"> [1]
xsd:decimal
</VRPTx:bond_deviation>
<VRPTx:bond_minimum_diff_to_kb> xsd:decimal (value >= 0.0) </VRPTx:bond_minimum_diff_to_kb> [0..1]
<VRPTx:bond_standard_deviation> xsd:decimal (value >= 0.0) </VRPTx:bond_standard_deviation> [0..1]
<VRPTx:bond_target_value> xsd:decimal (value >= 0.0) </VRPTx:bond_target_value> [0..1]
<VRPTx:bond_value> xsd:decimal (value >= 0.0) </VRPTx:bond_value> [0..1]
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
<VRPTx:linker_flag> xsd:string </VRPTx:linker_flag> [0..1]
<VRPTx:number_bonds_in_kb> xsd:int (value >= 0) </VRPTx:number_bonds_in_kb> [0..1]
End All
</VRPTx:pdbx_validate_rmsd_bond>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_rmsd_bondType">
<xsd:sequence>
<xsd:element name="pdbx_validate_rmsd_bond" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="Zscore" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="bond_deviation" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="bond_minimum_diff_to_kb" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="bond_standard_deviation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="bond_target_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="bond_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="linker_flag" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_bonds_in_kb" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_rmsd_ringType

Super-types: None
Sub-types: None
Name pdbx_validate_rmsd_ringType
Abstract no
Documentation Data items in the PDBX_VALIDATE_RMSD_RING category list the residues that contain unexpected deviations of dihedral angles in a ring conformation. The values are computed by Mogul. Mogul finds the similar ring conformations from small-molecule structures in the Cambridge Structural Database (CSD). Example 1 - <VRPTx:pdbx_validate_rmsd_ringCategory> <VRPTx:pdbx_validate_rmsd_ring id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> <VRPTx:dihedral_angle_standard_deviation>5.62</VRPTx:dihedral_angle_standard_deviation> <VRPTx:dihedral_angle_target_value>73.11</VRPTx:dihedral_angle_target_value> </VRPTx:pdbx_validate_rmsd_ring> <VRPTx:pdbx_validate_rmsd_ring id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> <VRPTx:dihedral_angle_standard_deviation>6.08</VRPTx:dihedral_angle_standard_deviation> <VRPTx:dihedral_angle_target_value>74.52</VRPTx:dihedral_angle_target_value> </VRPTx:pdbx_validate_rmsd_ring> </VRPTx:pdbx_validate_rmsd_ringCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_validate_rmsd_ring
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:dihedral_angle_minimum_diff_to_kb> xsd:decimal (value >= 0.0) </VRPTx:dihedral_angle_minimum_diff_to_kb> [0..1]
<VRPTx:dihedral_angle_standard_deviation> xsd:decimal (value >= 0.0) </VRPTx:dihedral_angle_standard_deviation> [0..1]
<VRPTx:dihedral_angle_target_value
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:dihedral_angle_target_value>
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:number_dihedral_angles_in_kb> xsd:int (value >= 0) </VRPTx:number_dihedral_angles_in_kb> [0..1]
End All
</VRPTx:pdbx_validate_rmsd_ring>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_rmsd_ringType">
<xsd:sequence>
<xsd:element name="pdbx_validate_rmsd_ring" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="dihedral_angle_minimum_diff_to_kb" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="dihedral_angle_standard_deviation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="dihedral_angle_target_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_dihedral_angles_in_kb" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_rmsd_rings_atomType

Super-types: None
Sub-types: None
Name pdbx_validate_rmsd_rings_atomType
Abstract no
Documentation Data items in the PDBX_VALIDATE_RMSD_RINGS_ATOM category list the atoms involved in outlier ring conformations instanced in the PDBX_VALIDATE_RMSD_RING category. The values are computed by Mogul. Mogul finds the similar ring conformations from small-molecule structures in the Cambridge Structural Database (CSD). Example 1 - <VRPTx:pdbx_validate_rmsd_rings_atomCategory> <VRPTx:pdbx_validate_rmsd_rings_atom id="1" ring_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C1</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="2" ring_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C2</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="3" ring_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C3</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="4" ring_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="5" ring_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C5</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="6" ring_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C6</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="1" ring_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C1</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="2" ring_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C2</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="3" ring_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C3</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="4" ring_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="5" ring_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C5</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> <VRPTx:pdbx_validate_rmsd_rings_atom id="6" ring_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C6</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_rings_atom> </VRPTx:pdbx_validate_rmsd_rings_atomCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_validate_rmsd_rings_atom
id=" xsd:int [1]"
ring_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
End All
</VRPTx:pdbx_validate_rmsd_rings_atom>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_rmsd_rings_atomType">
<xsd:sequence>
<xsd:element name="pdbx_validate_rmsd_rings_atom" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
<xsd:attribute name="ring_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_rmsd_torsionType

Super-types: None
Sub-types: None
Name pdbx_validate_rmsd_torsionType
Abstract no
Documentation Data items in the PDBX_VALIDATE_RMSD_TORSION category list the residues that contain unexpected deviations of torsion angles. The values are computed by Mogul. Mogul finds the similar conformations from small-molecule structures in the Cambridge Structural Database (CSD). Example 1 - <VRPTx:pdbx_validate_rmsd_torsionCategory> <VRPTx:pdbx_validate_rmsd_torsion id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> <VRPTx:dihedral_angle_standard_deviation>5.62</VRPTx:dihedral_angle_standard_deviation> <VRPTx:dihedral_angle_target_value>73.11</VRPTx:dihedral_angle_target_value> </VRPTx:pdbx_validate_rmsd_torsion> <VRPTx:pdbx_validate_rmsd_torsion id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> <VRPTx:dihedral_angle_standard_deviation>6.08</VRPTx:dihedral_angle_standard_deviation> <VRPTx:dihedral_angle_target_value>74.52</VRPTx:dihedral_angle_target_value> </VRPTx:pdbx_validate_rmsd_torsion> </VRPTx:pdbx_validate_rmsd_torsionCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_validate_rmsd_torsion
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:dihedral_angle_minimum_diff_to_kb> xsd:decimal (value >= 0.0) </VRPTx:dihedral_angle_minimum_diff_to_kb> [0..1]
<VRPTx:dihedral_angle_standard_deviation> xsd:decimal (value >= 0.0) </VRPTx:dihedral_angle_standard_deviation> [0..1]
<VRPTx:dihedral_angle_target_value
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:dihedral_angle_target_value>
<VRPTx:dihedral_angle_value
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:dihedral_angle_value>
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:number_dihedral_angles_in_kb> xsd:int (value >= 0) </VRPTx:number_dihedral_angles_in_kb> [0..1]
<VRPTx:percent_dihedral_angles_fitted_to_kb> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:percent_dihedral_angles_fitted_to_kb> [0..1]
End All
</VRPTx:pdbx_validate_rmsd_torsion>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_rmsd_torsionType">
<xsd:sequence>
<xsd:element name="pdbx_validate_rmsd_torsion" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="dihedral_angle_minimum_diff_to_kb" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="dihedral_angle_standard_deviation" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="dihedral_angle_target_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="dihedral_angle_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_dihedral_angles_in_kb" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="percent_dihedral_angles_fitted_to_kb" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_rmsd_torsions_atomType

Super-types: None
Sub-types: None
Name pdbx_validate_rmsd_torsions_atomType
Abstract no
Documentation Data items in the PDBX_VALIDATE_RMSD_TORSIONS_ATOM category list the atoms involved in outlier conformations instanced in the PDBX_VALIDATE_RMSD_TORSION category. The values are computed by Mogul. Mogul finds the similar conformations from small-molecule structures in the Cambridge Structural Database (CSD). Example 1 - <VRPTx:pdbx_validate_rmsd_torsions_atomCategory> <VRPTx:pdbx_validate_rmsd_torsions_atom id="1" torsion_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C1</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="2" torsion_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C2</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="3" torsion_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C3</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="4" torsion_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="5" torsion_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C5</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="6" torsion_id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C6</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="1" torsion_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C1</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="2" torsion_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C2</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="3" torsion_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C3</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="4" torsion_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="5" torsion_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C5</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> <VRPTx:pdbx_validate_rmsd_torsions_atom id="6" torsion_id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>B</VRPTx:auth_asym_id> <VRPTx:auth_atom_id>C6</VRPTx:auth_atom_id> <VRPTx:auth_comp_id>BBA</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>250</VRPTx:auth_seq_id> </VRPTx:pdbx_validate_rmsd_torsions_atom> </VRPTx:pdbx_validate_rmsd_torsions_atomCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_validate_rmsd_torsions_atom
id=" xsd:int [1]"
torsion_id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
End All
</VRPTx:pdbx_validate_rmsd_torsions_atom>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_rmsd_torsions_atomType">
<xsd:sequence>
<xsd:element name="pdbx_validate_rmsd_torsions_atom" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
<xsd:attribute name="torsion_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_symm_contactType

Super-types: None
Sub-types: None
Name pdbx_validate_symm_contactType
Abstract no
Documentation Data items in the PDBX_VALIDATE_SYMM_CONTACT category list the atoms within the entry that are in close contact with regard the distances expected from either covalent bonding or closest approach by van der Waals contacts. Contacts with for symmetry related contacts are considered. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstrom is used. Example 1 - <VRPTx:pdbx_validate_symm_contactCategory> <VRPTx:pdbx_validate_symm_contact id="1"> <VRPTx:PDB_ins_code_1 xsi:nil="true" /> <VRPTx:PDB_ins_code_2 xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id_1 xsi:nil="true" /> <VRPTx:auth_asym_id_2 xsi:nil="true" /> <VRPTx:auth_atom_id_1>O</VRPTx:auth_atom_id_1> <VRPTx:auth_atom_id_2>O</VRPTx:auth_atom_id_2> <VRPTx:auth_comp_id_1>HOH</VRPTx:auth_comp_id_1> <VRPTx:auth_comp_id_2>HOH</VRPTx:auth_comp_id_2> <VRPTx:auth_seq_id_1>70</VRPTx:auth_seq_id_1> <VRPTx:auth_seq_id_2>70</VRPTx:auth_seq_id_2> <VRPTx:dist>2.05</VRPTx:dist> <VRPTx:label_alt_id_1 xsi:nil="true" /> <VRPTx:label_alt_id_2 xsi:nil="true" /> <VRPTx:site_symmetry_1>1555</VRPTx:site_symmetry_1> <VRPTx:site_symmetry_2>7555</VRPTx:site_symmetry_2> </VRPTx:pdbx_validate_symm_contact> </VRPTx:pdbx_validate_symm_contactCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_symm_contact.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_symm_contact
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code_1> xsd:string </VRPTx:PDB_ins_code_1> [0..1]
<VRPTx:PDB_ins_code_2> xsd:string </VRPTx:PDB_ins_code_2> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id_1> xsd:string </VRPTx:auth_asym_id_1> [1]
<VRPTx:auth_asym_id_2> xsd:string </VRPTx:auth_asym_id_2> [1]
<VRPTx:auth_atom_id_1> xsd:string </VRPTx:auth_atom_id_1> [1]
<VRPTx:auth_atom_id_2> xsd:string </VRPTx:auth_atom_id_2> [1]
<VRPTx:auth_comp_id_1> xsd:string </VRPTx:auth_comp_id_1> [1]
<VRPTx:auth_comp_id_2> xsd:string </VRPTx:auth_comp_id_2> [1]
<VRPTx:auth_seq_id_1> xsd:string </VRPTx:auth_seq_id_1> [1]
<VRPTx:auth_seq_id_2> xsd:string </VRPTx:auth_seq_id_2> [1]
<VRPTx:clash_magnitude
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:clash_magnitude>
<VRPTx:dist
units="angstroms [0..1]"> [1]
xsd:decimal
</VRPTx:dist>
<VRPTx:label_alt_id_1> xsd:string </VRPTx:label_alt_id_1> [0..1]
<VRPTx:label_alt_id_2> xsd:string </VRPTx:label_alt_id_2> [0..1]
<VRPTx:site_symmetry_1> xsd:string </VRPTx:site_symmetry_1> [1]
<VRPTx:site_symmetry_2> xsd:string </VRPTx:site_symmetry_2> [1]
End All
</VRPTx:pdbx_validate_symm_contact>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_symm_contactType">
<xsd:sequence>
<xsd:element name="pdbx_validate_symm_contact" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_atom_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="clash_magnitude" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="dist" minOccurs="1" maxOccurs="1">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="label_alt_id_1" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="site_symmetry_1" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="site_symmetry_2" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validate_torsionType

Super-types: None
Sub-types: None
Name pdbx_validate_torsionType
Abstract no
Documentation Data items in the PDBX_VALIDATE_TORSION category list the residues with torsion angles outside the expected Ramachandran regions Example 1 - <VRPTx:pdbx_validate_torsionCategory> <VRPTx:pdbx_validate_torsion id="1"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>SER</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>12</VRPTx:auth_seq_id> <VRPTx:phi>-64.75</VRPTx:phi> <VRPTx:psi>2.02</VRPTx:psi> </VRPTx:pdbx_validate_torsion> <VRPTx:pdbx_validate_torsion id="2"> <VRPTx:PDB_ins_code xsi:nil="true" /> <VRPTx:PDB_model_num>1</VRPTx:PDB_model_num> <VRPTx:auth_asym_id>A</VRPTx:auth_asym_id> <VRPTx:auth_comp_id>THR</VRPTx:auth_comp_id> <VRPTx:auth_seq_id>22</VRPTx:auth_seq_id> <VRPTx:phi>-116.30</VRPTx:phi> <VRPTx:psi>61.44</VRPTx:psi> </VRPTx:pdbx_validate_torsion> </VRPTx:pdbx_validate_torsionCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_validate_torsion.html.
XML Instance Representation
<...>
<VRPTx:pdbx_validate_torsion
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:PDB_ins_code> xsd:string </VRPTx:PDB_ins_code> [0..1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:phi> xsd:decimal (-180.0 <= value <= 180.0) </VRPTx:phi> [1]
<VRPTx:psi> xsd:decimal (-180.0 <= value <= 180.0) </VRPTx:psi> [1]
End All
</VRPTx:pdbx_validate_torsion>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validate_torsionType">
<xsd:sequence>
<xsd:element name="pdbx_validate_torsion" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="phi" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-180.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="psi" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-180.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: pdbx_validation_softwareType

Super-types: None
Sub-types: None
Name pdbx_validation_softwareType
Abstract no
Documentation Description of the software that was used for wwPDB validation pipeline. The description should include the name of the software and the version used. This example describes the software used in wwPDB validation pipeline. <VRPTx:pdbx_validation_softwareCategory> <VRPTx:pdbx_validation_software ordinal="1"> <VRPTx:classification>refinement package</VRPTx:classification> <VRPTx:details xsi:nil="true" /> <VRPTx:name>EDS</VRPTx:name> <VRPTx:version>trunk28620</VRPTx:version> </VRPTx:pdbx_validation_software> <VRPTx:pdbx_validation_software ordinal="2"> <VRPTx:classification>refinement package</VRPTx:classification> <VRPTx:details xsi:nil="true" /> <VRPTx:name>DCC</VRPTx:name> <VRPTx:version>2.18 (2016-06-28)</VRPTx:version> </VRPTx:pdbx_validation_software> <VRPTx:pdbx_validation_software ordinal="3"> <VRPTx:classification>geometric validation</VRPTx:classification> <VRPTx:details xsi:nil="true" /> <VRPTx:name>Mogul</VRPTx:name> <VRPTx:version>1.7.2 (RC1), CSD as538be (2017)</VRPTx:version> </VRPTx:pdbx_validation_software> <VRPTx:pdbx_validation_software ordinal="4"> <VRPTx:classification>phasing,refinement</VRPTx:classification> <VRPTx:details xsi:nil="true" /> <VRPTx:name>Xtriage</VRPTx:name> <VRPTx:version>1.9-1692</VRPTx:version> </VRPTx:pdbx_validation_software> </VRPTx:pdbx_validation_softwareCategory>
XML Instance Representation
<...>
<VRPTx:pdbx_validation_software
ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:classification> xsd:string </VRPTx:classification> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:name> xsd:string </VRPTx:name> [1]
<VRPTx:version> xsd:string </VRPTx:version> [1]
End All
</VRPTx:pdbx_validation_software>
</...>
Schema Component Representation
<xsd:complexType name="pdbx_validation_softwareType">
<xsd:sequence>
<xsd:element name="pdbx_validation_software" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="classification" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="version" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasingType

Super-types: None
Sub-types: None
Name phasingType
Abstract no
Documentation Data items in the PHASING category record details about the phasing of the structure, listing the various methods used in the phasing process. Details about the application of each method are listed in the appropriate subcategories. Example 1 - hypothetical example. <VRPTx:phasingCategory> <VRPTx:phasing method="mir"></VRPTx:phasing> <VRPTx:phasing method="averaging"></VRPTx:phasing> </VRPTx:phasingCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing.html.
XML Instance Representation
<...>
<VRPTx:phasing
method=" xsd:string [1]"/> [0..*]
</...>
Schema Component Representation
<xsd:complexType name="phasingType">
<xsd:sequence>
<xsd:element name="phasing" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:attribute name="method" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MADType

Super-types: None
Sub-types: None
Name phasing_MADType
Abstract no
Documentation Data items in the PHASING_MAD category record details about the phasing of the structure where methods involving multiple-wavelength anomalous-dispersion techniques are involved. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <VRPTx:phasing_MADCategory> <VRPTx:phasing_MAD entry_id="NCAD"></VRPTx:phasing_MAD> </VRPTx:phasing_MADCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MAD.html.
XML Instance Representation
<...>
<VRPTx:phasing_MAD
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:pdbx_R_cullis> xsd:decimal </VRPTx:pdbx_R_cullis> [0..1]
<VRPTx:pdbx_R_cullis_acentric> xsd:decimal </VRPTx:pdbx_R_cullis_acentric> [0..1]
<VRPTx:pdbx_R_cullis_centric> xsd:decimal </VRPTx:pdbx_R_cullis_centric> [0..1]
<VRPTx:pdbx_R_kraut> xsd:decimal </VRPTx:pdbx_R_kraut> [0..1]
<VRPTx:pdbx_R_kraut_acentric> xsd:decimal </VRPTx:pdbx_R_kraut_acentric> [0..1]
<VRPTx:pdbx_R_kraut_centric> xsd:decimal </VRPTx:pdbx_R_kraut_centric> [0..1]
<VRPTx:pdbx_anom_scat_method> xsd:string </VRPTx:pdbx_anom_scat_method> [0..1]
<VRPTx:pdbx_d_res_high> xsd:decimal </VRPTx:pdbx_d_res_high> [0..1]
<VRPTx:pdbx_d_res_low> xsd:decimal </VRPTx:pdbx_d_res_low> [0..1]
<VRPTx:pdbx_fom> xsd:decimal </VRPTx:pdbx_fom> [0..1]
<VRPTx:pdbx_fom_acentric> xsd:decimal </VRPTx:pdbx_fom_acentric> [0..1]
<VRPTx:pdbx_fom_centric> xsd:decimal </VRPTx:pdbx_fom_centric> [0..1]
<VRPTx:pdbx_loc> xsd:decimal </VRPTx:pdbx_loc> [0..1]
<VRPTx:pdbx_loc_acentric> xsd:decimal </VRPTx:pdbx_loc_acentric> [0..1]
<VRPTx:pdbx_loc_centric> xsd:decimal </VRPTx:pdbx_loc_centric> [0..1]
<VRPTx:pdbx_number_data_sets> xsd:int </VRPTx:pdbx_number_data_sets> [0..1]
<VRPTx:pdbx_power> xsd:decimal </VRPTx:pdbx_power> [0..1]
<VRPTx:pdbx_power_acentric> xsd:decimal </VRPTx:pdbx_power_acentric> [0..1]
<VRPTx:pdbx_power_centric> xsd:decimal </VRPTx:pdbx_power_centric> [0..1]
<VRPTx:pdbx_reflns> xsd:int </VRPTx:pdbx_reflns> [0..1]
<VRPTx:pdbx_reflns_acentric> xsd:int </VRPTx:pdbx_reflns_acentric> [0..1]
<VRPTx:pdbx_reflns_centric> xsd:int </VRPTx:pdbx_reflns_centric> [0..1]
End All
</VRPTx:phasing_MAD>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MADType">
<xsd:sequence>
<xsd:element name="phasing_MAD" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_cullis" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_cullis_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_cullis_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_anom_scat_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_d_res_high" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_d_res_low" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fom_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fom_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_data_sets" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_power" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_power_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_power_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_reflns" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_reflns_acentric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_reflns_centric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MAD_clustType

Super-types: None
Sub-types: None
Name phasing_MAD_clustType
Abstract no
Documentation Data items in the PHASING_MAD_CLUST category record details about a cluster of experiments that contributed to the generation of a set of phases. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <VRPTx:phasing_MAD_clustCategory> <VRPTx:phasing_MAD_clust expt_id="1" id="4 wavelength"> <VRPTx:number_set>4</VRPTx:number_set> </VRPTx:phasing_MAD_clust> <VRPTx:phasing_MAD_clust expt_id="1" id="5 wavelength"> <VRPTx:number_set>5</VRPTx:number_set> </VRPTx:phasing_MAD_clust> <VRPTx:phasing_MAD_clust expt_id="2" id="5 wavelength"> <VRPTx:number_set>5</VRPTx:number_set> </VRPTx:phasing_MAD_clust> </VRPTx:phasing_MAD_clustCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MAD_clust.html.
XML Instance Representation
<...>
<VRPTx:phasing_MAD_clust
expt_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:number_set> xsd:int </VRPTx:number_set> [0..1]
End All
</VRPTx:phasing_MAD_clust>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MAD_clustType">
<xsd:sequence>
<xsd:element name="phasing_MAD_clust" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="number_set" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="expt_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MAD_exptType

Super-types: None
Sub-types: None
Name phasing_MAD_exptType
Abstract no
Documentation Data items in the PHASING_MAD_EXPT category record details about a MAD phasing experiment, such as the number of experiments that were clustered together to produce a set of phases or the statistics for those phases. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <VRPTx:phasing_MAD_exptCategory> <VRPTx:phasing_MAD_expt id="1"> <VRPTx:R_normal_all>0.063</VRPTx:R_normal_all> <VRPTx:R_normal_anom_scat>0.451</VRPTx:R_normal_anom_scat> <VRPTx:delta_delta_phi>58.5</VRPTx:delta_delta_phi> <VRPTx:delta_phi_sigma>20.3</VRPTx:delta_phi_sigma> <VRPTx:mean_fom>0.88</VRPTx:mean_fom> <VRPTx:number_clust>2</VRPTx:number_clust> </VRPTx:phasing_MAD_expt> <VRPTx:phasing_MAD_expt id="2"> <VRPTx:R_normal_all>0.051</VRPTx:R_normal_all> <VRPTx:R_normal_anom_scat>0.419</VRPTx:R_normal_anom_scat> <VRPTx:delta_delta_phi>36.8</VRPTx:delta_delta_phi> <VRPTx:delta_phi_sigma>18.2</VRPTx:delta_phi_sigma> <VRPTx:mean_fom>0.93</VRPTx:mean_fom> <VRPTx:number_clust>1</VRPTx:number_clust> </VRPTx:phasing_MAD_expt> </VRPTx:phasing_MAD_exptCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MAD_expt.html.
XML Instance Representation
<...>
<VRPTx:phasing_MAD_expt
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_normal_all> xsd:decimal </VRPTx:R_normal_all> [0..1]
<VRPTx:R_normal_anom_scat> xsd:decimal </VRPTx:R_normal_anom_scat> [0..1]
<VRPTx:delta_delta_phi> xsd:decimal </VRPTx:delta_delta_phi> [0..1]
<VRPTx:delta_phi> xsd:decimal </VRPTx:delta_phi> [0..1]
<VRPTx:delta_phi_sigma> xsd:decimal </VRPTx:delta_phi_sigma> [0..1]
<VRPTx:mean_fom> xsd:decimal </VRPTx:mean_fom> [0..1]
<VRPTx:number_clust> xsd:int </VRPTx:number_clust> [0..1]
End All
</VRPTx:phasing_MAD_expt>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MAD_exptType">
<xsd:sequence>
<xsd:element name="phasing_MAD_expt" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_normal_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_normal_anom_scat" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="delta_delta_phi" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="delta_phi" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="delta_phi_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_fom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_clust" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MAD_ratioType

Super-types: None
Sub-types: None
Name phasing_MAD_ratioType
Abstract no
Documentation Data items in the PHASING_MAD_RATIO category record the ratios of phasing statistics between pairs of data sets in a MAD phasing experiment, in given shells of resolution. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <VRPTx:phasing_MAD_ratioCategory> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.4013"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.084</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.076</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3857"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.067</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3852"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.051</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3847"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.044</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3857"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.110</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.049</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3852"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.049</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3847"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.067</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3852"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.149</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.072</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3847"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.039</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3847"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.102</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.071</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.4013"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.114</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.111</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3857"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.089</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3852"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.086</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.4013" wavelength_2="1.3847"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.077</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3857"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.140</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.127</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3852"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.085</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3847"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.089</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3852"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.155</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.119</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3847"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.082</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="4 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3847"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.124</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.120</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3857"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.075</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.027</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3852"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.041</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3847"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.060</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3784"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.057</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.2862"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.072</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3852"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.105</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.032</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3847"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.036</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3784"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.044</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.2862"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.065</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3847"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.072</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.031</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3784"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.040</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.2862"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.059</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3784" wavelength_2="1.3784"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.059</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.032</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3784" wavelength_2="1.2862"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.059</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.2862" wavelength_2="1.3847"> <VRPTx:d_res_high>4.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.058</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.028</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3857"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.078</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.075</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3852"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.059</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3847"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.067</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.3784"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.084</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3857" wavelength_2="1.2862"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.073</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3852"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.101</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.088</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3847"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.066</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.3784"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.082</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3852" wavelength_2="1.2862"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.085</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3847"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.097</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.074</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.3784"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.081</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3847" wavelength_2="1.2862"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.085</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3784" wavelength_2="1.3784"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.114</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.089</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.3784" wavelength_2="1.2862"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.103</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="1" wavelength_1="1.2862" wavelength_2="1.2862"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>4.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.062</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.060</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7263"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.035</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.026</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7251"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.028</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7284"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.023</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7246"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.025</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7217"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.026</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7251"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.060</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.026</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7284"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.029</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7246"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.031</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7217"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.035</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7284"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.075</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.030</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7246"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.023</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7217"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.027</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7246" wavelength_2="0.7246"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.069</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.026</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7246" wavelength_2="0.7217"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.024</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7217" wavelength_2="0.7284"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.060</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.028</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7263"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.060</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.050</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7251"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.056</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7284"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.055</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7246"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.053</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7263" wavelength_2="0.7217"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.056</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7251"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.089</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.050</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7284"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.054</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7246"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.058</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7251" wavelength_2="0.7217"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.063</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7284"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.104</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.057</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7246"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.052</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7284" wavelength_2="0.7217"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.057</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7246" wavelength_2="0.7246"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.098</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.052</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7246" wavelength_2="0.7217"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl xsi:nil="true" /> <VRPTx:ratio_one_wl_centric xsi:nil="true" /> <VRPTx:ratio_two_wl>0.054</VRPTx:ratio_two_wl> </VRPTx:phasing_MAD_ratio> <VRPTx:phasing_MAD_ratio clust_id="5 wavelength" expt_id="2" wavelength_1="0.7217" wavelength_2="0.7284"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>3.00</VRPTx:d_res_low> <VRPTx:ratio_one_wl>0.089</VRPTx:ratio_one_wl> <VRPTx:ratio_one_wl_centric>0.060</VRPTx:ratio_one_wl_centric> <VRPTx:ratio_two_wl xsi:nil="true" /> </VRPTx:phasing_MAD_ratio> </VRPTx:phasing_MAD_ratioCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MAD_ratio.html.
XML Instance Representation
<...>
<VRPTx:phasing_MAD_ratio
clust_id=" xsd:string [1]"
expt_id=" xsd:string [1]"
wavelength_1=" xsd:decimal [1]"
wavelength_2=" xsd:decimal [1]"> [0..*]
Start All [1]
<VRPTx:d_res_high> xsd:decimal </VRPTx:d_res_high> [0..1]
<VRPTx:d_res_low> xsd:decimal </VRPTx:d_res_low> [0..1]
<VRPTx:ratio_one_wl> xsd:decimal </VRPTx:ratio_one_wl> [0..1]
<VRPTx:ratio_one_wl_centric> xsd:decimal </VRPTx:ratio_one_wl_centric> [0..1]
<VRPTx:ratio_two_wl> xsd:decimal </VRPTx:ratio_two_wl> [0..1]
End All
</VRPTx:phasing_MAD_ratio>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MAD_ratioType">
<xsd:sequence>
<xsd:element name="phasing_MAD_ratio" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="d_res_high" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="d_res_low" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ratio_one_wl" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ratio_one_wl_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ratio_two_wl" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="clust_id" type=" xsd:string " use="required"/>
<xsd:attribute name="expt_id" type=" xsd:string " use="required"/>
<xsd:attribute name="wavelength_1" type=" xsd:decimal " use="required"/>
<xsd:attribute name="wavelength_2" type=" xsd:decimal " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MAD_setType

Super-types: None
Sub-types: None
Name phasing_MAD_setType
Abstract no
Documentation Data items in the PHASING_MAD_SET category record details about the individual data sets used in a MAD phasing experiment. Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. <VRPTx:phasing_MAD_setCategory> <VRPTx:phasing_MAD_set clust_id="4 wavelength" expt_id="1" set_id="aa" wavelength="1.4013"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:f_double_prime>3.80</VRPTx:f_double_prime> <VRPTx:f_prime>-12.48</VRPTx:f_prime> <VRPTx:wavelength_details>pre-edge</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="4 wavelength" expt_id="1" set_id="bb" wavelength="1.3857"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:f_double_prime>17.20</VRPTx:f_double_prime> <VRPTx:f_prime>-31.22</VRPTx:f_prime> <VRPTx:wavelength_details>peak</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="4 wavelength" expt_id="1" set_id="cc" wavelength="1.3852"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:f_double_prime>29.17</VRPTx:f_double_prime> <VRPTx:f_prime>-13.97</VRPTx:f_prime> <VRPTx:wavelength_details>edge</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="4 wavelength" expt_id="1" set_id="dd" wavelength="1.3847"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:f_double_prime>17.34</VRPTx:f_double_prime> <VRPTx:f_prime>-6.67</VRPTx:f_prime> <VRPTx:wavelength_details>remote</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="ee" wavelength="1.3857"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:f_double_prime>14.84</VRPTx:f_double_prime> <VRPTx:f_prime>-28.33</VRPTx:f_prime> <VRPTx:wavelength_details>ascending edge</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="ff" wavelength="1.3852"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:f_double_prime>30.23</VRPTx:f_double_prime> <VRPTx:f_prime>-21.50</VRPTx:f_prime> <VRPTx:wavelength_details>peak</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="gg" wavelength="1.3847"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:f_double_prime>20.35</VRPTx:f_double_prime> <VRPTx:f_prime>-10.71</VRPTx:f_prime> <VRPTx:wavelength_details>descending edge</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="hh" wavelength="1.3784"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:f_double_prime>11.84</VRPTx:f_double_prime> <VRPTx:f_prime>-14.45</VRPTx:f_prime> <VRPTx:wavelength_details>remote 1</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="1" set_id="ii" wavelength="1.2862"> <VRPTx:d_res_high>3.00</VRPTx:d_res_high> <VRPTx:d_res_low>20.00</VRPTx:d_res_low> <VRPTx:f_double_prime>9.01</VRPTx:f_double_prime> <VRPTx:f_prime>-9.03</VRPTx:f_prime> <VRPTx:wavelength_details>remote 2</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="jj" wavelength="0.7263"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:f_double_prime>4.08</VRPTx:f_double_prime> <VRPTx:f_prime>-21.10</VRPTx:f_prime> <VRPTx:wavelength_details>pre-edge</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="kk" wavelength="0.7251"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:f_double_prime>7.92</VRPTx:f_double_prime> <VRPTx:f_prime>-34.72</VRPTx:f_prime> <VRPTx:wavelength_details>edge</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="ll" wavelength="0.7248"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:f_double_prime>10.30</VRPTx:f_double_prime> <VRPTx:f_prime>-24.87</VRPTx:f_prime> <VRPTx:wavelength_details>peak</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="mm" wavelength="0.7246"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:f_double_prime>9.62</VRPTx:f_double_prime> <VRPTx:f_prime>-17.43</VRPTx:f_prime> <VRPTx:wavelength_details>descending edge</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> <VRPTx:phasing_MAD_set clust_id="5 wavelength" expt_id="2" set_id="nn" wavelength="0.7217"> <VRPTx:d_res_high>1.90</VRPTx:d_res_high> <VRPTx:d_res_low>15.00</VRPTx:d_res_low> <VRPTx:f_double_prime>8.40</VRPTx:f_double_prime> <VRPTx:f_prime>-13.26</VRPTx:f_prime> <VRPTx:wavelength_details>remote</VRPTx:wavelength_details> </VRPTx:phasing_MAD_set> </VRPTx:phasing_MAD_setCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MAD_set.html.
XML Instance Representation
<...>
<VRPTx:phasing_MAD_set
clust_id=" xsd:string [1]"
expt_id=" xsd:string [1]"
set_id=" xsd:string [1]"
wavelength=" xsd:decimal [1]"> [0..*]
Start All [1]
<VRPTx:d_res_high> xsd:decimal </VRPTx:d_res_high> [0..1]
<VRPTx:d_res_low> xsd:decimal </VRPTx:d_res_low> [0..1]
<VRPTx:f_double_prime> xsd:decimal </VRPTx:f_double_prime> [0..1]
<VRPTx:f_prime> xsd:decimal </VRPTx:f_prime> [0..1]
<VRPTx:pdbx_atom_type> xsd:string </VRPTx:pdbx_atom_type> [0..1]
<VRPTx:pdbx_f_double_prime_refined> xsd:decimal </VRPTx:pdbx_f_double_prime_refined> [0..1]
<VRPTx:pdbx_f_prime_refined> xsd:decimal </VRPTx:pdbx_f_prime_refined> [0..1]
<VRPTx:wavelength_details> xsd:string </VRPTx:wavelength_details> [0..1]
End All
</VRPTx:phasing_MAD_set>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MAD_setType">
<xsd:sequence>
<xsd:element name="phasing_MAD_set" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="d_res_high" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="d_res_low" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="f_double_prime" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="f_prime" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_atom_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_f_double_prime_refined" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_f_prime_refined" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wavelength_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="clust_id" type=" xsd:string " use="required"/>
<xsd:attribute name="expt_id" type=" xsd:string " use="required"/>
<xsd:attribute name="set_id" type=" xsd:string " use="required"/>
<xsd:attribute name="wavelength" type=" xsd:decimal " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MIRType

Super-types: None
Sub-types: None
Name phasing_MIRType
Abstract no
Documentation Data items in the PHASING_MIR category record details about the phasing of the structure where methods involving isomorphous replacement are involved. All isomorphous-replacement-based techniques are covered by this category, including single isomorphous replacement (SIR), multiple isomorphous replacement (MIR) and single or multiple isomorphous replacement plus anomalous scattering (SIRAS, MIRAS). Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]. <VRPTx:phasing_MIRCategory> <VRPTx:phasing_MIR entry_id="1ABC"> <VRPTx:method> Standard phase refinement (Blow &amp; Crick, 1959)</VRPTx:method> </VRPTx:phasing_MIR> </VRPTx:phasing_MIRCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MIR.html.
XML Instance Representation
<...>
<VRPTx:phasing_MIR
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:FOM> xsd:decimal (value >= 0.0) </VRPTx:FOM> [0..1]
<VRPTx:FOM_acentric> xsd:decimal (value >= 0.0) </VRPTx:FOM_acentric> [0..1]
<VRPTx:FOM_centric> xsd:decimal (value >= 0.0) </VRPTx:FOM_centric> [0..1]
<VRPTx:d_res_high> xsd:decimal (value >= 0.0) </VRPTx:d_res_high> [1]
<VRPTx:d_res_low> xsd:decimal (value >= 0.0) </VRPTx:d_res_low> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:pdbx_number_derivatives> xsd:int </VRPTx:pdbx_number_derivatives> [0..1]
<VRPTx:reflns> xsd:int (value >= 0) </VRPTx:reflns> [0..1]
<VRPTx:reflns_acentric> xsd:int (value >= 0) </VRPTx:reflns_acentric> [0..1]
<VRPTx:reflns_centric> xsd:int (value >= 0) </VRPTx:reflns_centric> [0..1]
<VRPTx:reflns_criterion> xsd:string </VRPTx:reflns_criterion> [0..1]
End All
</VRPTx:phasing_MIR>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MIRType">
<xsd:sequence>
<xsd:element name="phasing_MIR" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="FOM" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="FOM_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="FOM_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_high" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_low" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_derivatives" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reflns" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_criterion" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MIR_derType

Super-types: None
Sub-types: None
Name phasing_MIR_derType
Abstract no
Documentation Data items in the PHASING_MIR_DER category record details about individual derivatives used in the phasing of the structure when methods involving isomorphous replacement are involved. A derivative in this context does not necessarily equate with a data set; for instance, the same data set could be used to one resolution limit as an isomorphous scatterer and to a different resolution (and with a different sigma cutoff) as an anomalous scatterer. These would be treated as two distinct derivatives, although both derivatives would point to the same data sets via attribute der_set_id in category phasing_MIR_der and attribute native_set_id in category phasing_MIR_der. Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]. <VRPTx:phasing_MIR_derCategory> <VRPTx:phasing_MIR_der id="KAu(CN)2"> <VRPTx:details>major site interpreted in difference Patterson</VRPTx:details> <VRPTx:number_of_sites>3</VRPTx:number_of_sites> </VRPTx:phasing_MIR_der> <VRPTx:phasing_MIR_der id="K2HgI4"> <VRPTx:details>sites found in cross-difference Fourier</VRPTx:details> <VRPTx:number_of_sites>6</VRPTx:number_of_sites> </VRPTx:phasing_MIR_der> <VRPTx:phasing_MIR_der id="K3IrCl6"> <VRPTx:details>sites found in cross-difference Fourier</VRPTx:details> <VRPTx:number_of_sites>2</VRPTx:number_of_sites> </VRPTx:phasing_MIR_der> <VRPTx:phasing_MIR_der id="All"> <VRPTx:details>data for all three derivatives combined</VRPTx:details> <VRPTx:number_of_sites>11</VRPTx:number_of_sites> </VRPTx:phasing_MIR_der> </VRPTx:phasing_MIR_derCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MIR_der.html.
XML Instance Representation
<...>
<VRPTx:phasing_MIR_der
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_cullis_acentric> xsd:decimal (value >= 0.0) </VRPTx:R_cullis_acentric> [0..1]
<VRPTx:R_cullis_anomalous> xsd:decimal (value >= 0.0) </VRPTx:R_cullis_anomalous> [0..1]
<VRPTx:R_cullis_centric> xsd:decimal (value >= 0.0) </VRPTx:R_cullis_centric> [0..1]
<VRPTx:d_res_high> xsd:decimal (value >= 0.0) </VRPTx:d_res_high> [1]
<VRPTx:d_res_low> xsd:decimal (value >= 0.0) </VRPTx:d_res_low> [1]
<VRPTx:der_set_id> xsd:string </VRPTx:der_set_id> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:native_set_id> xsd:string </VRPTx:native_set_id> [1]
<VRPTx:number_of_sites> xsd:int </VRPTx:number_of_sites> [0..1]
<VRPTx:pdbx_R_cullis> xsd:decimal </VRPTx:pdbx_R_cullis> [0..1]
<VRPTx:pdbx_R_kraut> xsd:decimal </VRPTx:pdbx_R_kraut> [0..1]
<VRPTx:pdbx_R_kraut_acentric> xsd:decimal </VRPTx:pdbx_R_kraut_acentric> [0..1]
<VRPTx:pdbx_R_kraut_centric> xsd:decimal </VRPTx:pdbx_R_kraut_centric> [0..1]
<VRPTx:pdbx_fom> xsd:decimal </VRPTx:pdbx_fom> [0..1]
<VRPTx:pdbx_fom_acentric> xsd:decimal </VRPTx:pdbx_fom_acentric> [0..1]
<VRPTx:pdbx_fom_centric> xsd:decimal </VRPTx:pdbx_fom_centric> [0..1]
<VRPTx:pdbx_loc> xsd:decimal </VRPTx:pdbx_loc> [0..1]
<VRPTx:pdbx_loc_acentric> xsd:decimal </VRPTx:pdbx_loc_acentric> [0..1]
<VRPTx:pdbx_loc_centric> xsd:decimal </VRPTx:pdbx_loc_centric> [0..1]
<VRPTx:pdbx_power> xsd:decimal </VRPTx:pdbx_power> [0..1]
<VRPTx:pdbx_reflns> xsd:int </VRPTx:pdbx_reflns> [0..1]
<VRPTx:power_acentric> xsd:decimal (value >= 0.0) </VRPTx:power_acentric> [0..1]
<VRPTx:power_centric> xsd:decimal (value >= 0.0) </VRPTx:power_centric> [0..1]
<VRPTx:reflns_acentric> xsd:int (value >= 0) </VRPTx:reflns_acentric> [0..1]
<VRPTx:reflns_anomalous> xsd:int (value >= 0) </VRPTx:reflns_anomalous> [0..1]
<VRPTx:reflns_centric> xsd:int (value >= 0) </VRPTx:reflns_centric> [0..1]
<VRPTx:reflns_criteria> xsd:string </VRPTx:reflns_criteria> [0..1]
End All
</VRPTx:phasing_MIR_der>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MIR_derType">
<xsd:sequence>
<xsd:element name="phasing_MIR_der" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_cullis_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_cullis_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_cullis_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_high" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_low" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="der_set_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="native_set_id" type=" xsd:string " minOccurs="1" maxOccurs="1" nillable="true"/>
<xsd:element name="number_of_sites" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_cullis" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fom_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fom_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_power" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_reflns" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="power_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_criteria" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MIR_der_reflnType

Super-types: None
Sub-types: None
Name phasing_MIR_der_reflnType
Abstract no
Documentation Data items in the PHASING_MIR_DER_REFLN category record details about the calculated structure factors obtained in an MIR phasing experiment. This list may contain information from a number of different derivatives; attribute der_id in category phasing_MIR_der_refln indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) It is not necessary for the data items describing the measured value of F to appear in this list, as they will be given in the PHASING_SET_REFLN category. However, these items can also be listed here for completeness. Example 1 - based on laboratory records for the 6,1,25 reflection of an Hg/Pt derivative of protein NS1. <VRPTx:phasing_MIR_der_reflnCategory> <VRPTx:phasing_MIR_der_refln der_id="HGPT1" index_h="6" index_k="1" index_l="25" set_id="NS1-96"> <VRPTx:F_calc_au>106.66</VRPTx:F_calc_au> <VRPTx:F_meas_au>204.67</VRPTx:F_meas_au> <VRPTx:F_meas_sigma>6.21</VRPTx:F_meas_sigma> <VRPTx:HL_A_iso>-3.15</VRPTx:HL_A_iso> <VRPTx:HL_B_iso>-0.76</VRPTx:HL_B_iso> <VRPTx:HL_C_iso>0.65</VRPTx:HL_C_iso> <VRPTx:HL_D_iso>0.23</VRPTx:HL_D_iso> <VRPTx:phase_calc>194.48</VRPTx:phase_calc> </VRPTx:phasing_MIR_der_refln> </VRPTx:phasing_MIR_der_reflnCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MIR_der_refln.html.
XML Instance Representation
<...>
<VRPTx:phasing_MIR_der_refln
der_id=" xsd:string [1]"
index_h=" xsd:int [1]"
index_k=" xsd:int [1]"
index_l=" xsd:int [1]"
set_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:F_calc
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_calc>
<VRPTx:F_calc_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_calc_au>
<VRPTx:F_meas
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas>
<VRPTx:F_meas_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas_au>
<VRPTx:F_meas_sigma
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas_sigma>
<VRPTx:F_meas_sigma_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas_sigma_au>
<VRPTx:HL_A_iso> xsd:decimal </VRPTx:HL_A_iso> [0..1]
<VRPTx:HL_B_iso> xsd:decimal </VRPTx:HL_B_iso> [0..1]
<VRPTx:HL_C_iso> xsd:decimal </VRPTx:HL_C_iso> [0..1]
<VRPTx:HL_D_iso> xsd:decimal </VRPTx:HL_D_iso> [0..1]
<VRPTx:phase_calc
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:phase_calc>
End All
</VRPTx:phasing_MIR_der_refln>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MIR_der_reflnType">
<xsd:sequence>
<xsd:element name="phasing_MIR_der_refln" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="F_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_calc_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas_sigma" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas_sigma_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="HL_A_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="HL_B_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="HL_C_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="HL_D_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="phase_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="der_id" type=" xsd:string " use="required"/>
<xsd:attribute name="index_h" type=" xsd:int " use="required"/>
<xsd:attribute name="index_k" type=" xsd:int " use="required"/>
<xsd:attribute name="index_l" type=" xsd:int " use="required"/>
<xsd:attribute name="set_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MIR_der_shellType

Super-types: None
Sub-types: None
Name phasing_MIR_der_shellType
Abstract no
Documentation Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; attribute der_id in category phasing_MIR_der_shell indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit. <VRPTx:phasing_MIR_der_shellCategory> <VRPTx:phasing_MIR_der_shell d_res_high="8.3" d_res_low="15.0" der_id="KAu(CN)2"> <VRPTx:ha_ampl>54</VRPTx:ha_ampl> <VRPTx:loc>26</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="6.4" d_res_low="8.3" der_id="KAu(CN)2"> <VRPTx:ha_ampl>54</VRPTx:ha_ampl> <VRPTx:loc>20</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="5.2" d_res_low="6.4" der_id="KAu(CN)2"> <VRPTx:ha_ampl>50</VRPTx:ha_ampl> <VRPTx:loc>20</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="4.4" d_res_low="5.2" der_id="KAu(CN)2"> <VRPTx:ha_ampl>44</VRPTx:ha_ampl> <VRPTx:loc>23</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.8" d_res_low="4.4" der_id="KAu(CN)2"> <VRPTx:ha_ampl>39</VRPTx:ha_ampl> <VRPTx:loc>23</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.4" d_res_low="3.8" der_id="KAu(CN)2"> <VRPTx:ha_ampl>33</VRPTx:ha_ampl> <VRPTx:loc>21</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="3.4" der_id="KAu(CN)2"> <VRPTx:ha_ampl>28</VRPTx:ha_ampl> <VRPTx:loc>17</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="15.0" der_id="KAu(CN)2"> <VRPTx:ha_ampl>38</VRPTx:ha_ampl> <VRPTx:loc>21</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="8.3" d_res_low="15.0" der_id="K2HgI4"> <VRPTx:ha_ampl>149</VRPTx:ha_ampl> <VRPTx:loc>87</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="6.4" d_res_low="8.3" der_id="K2HgI4"> <VRPTx:ha_ampl>121</VRPTx:ha_ampl> <VRPTx:loc>73</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="5.2" d_res_low="6.4" der_id="K2HgI4"> <VRPTx:ha_ampl>95</VRPTx:ha_ampl> <VRPTx:loc>61</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="4.4" d_res_low="5.2" der_id="K2HgI4"> <VRPTx:ha_ampl>80</VRPTx:ha_ampl> <VRPTx:loc>60</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.8" d_res_low="4.4" der_id="K2HgI4"> <VRPTx:ha_ampl>73</VRPTx:ha_ampl> <VRPTx:loc>63</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.4" d_res_low="3.8" der_id="K2HgI4"> <VRPTx:ha_ampl>68</VRPTx:ha_ampl> <VRPTx:loc>57</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="3.4" der_id="K2HgI4"> <VRPTx:ha_ampl>63</VRPTx:ha_ampl> <VRPTx:loc>46</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="15.0" der_id="K2HgI4"> <VRPTx:ha_ampl>79</VRPTx:ha_ampl> <VRPTx:loc>58</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="8.3" d_res_low="15.0" der_id="K3IrCl6"> <VRPTx:ha_ampl>33</VRPTx:ha_ampl> <VRPTx:loc>27</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="6.4" d_res_low="8.3" der_id="K3IrCl6"> <VRPTx:ha_ampl>40</VRPTx:ha_ampl> <VRPTx:loc>23</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="5.2" d_res_low="6.4" der_id="K3IrCl6"> <VRPTx:ha_ampl>31</VRPTx:ha_ampl> <VRPTx:loc>22</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="4.4" d_res_low="5.2" der_id="K3IrCl6"> <VRPTx:ha_ampl>27</VRPTx:ha_ampl> <VRPTx:loc>23</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.8" d_res_low="4.4" der_id="K3IrCl6"> <VRPTx:ha_ampl>22</VRPTx:ha_ampl> <VRPTx:loc>23</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.4" d_res_low="3.8" der_id="K3IrCl6"> <VRPTx:ha_ampl>19</VRPTx:ha_ampl> <VRPTx:loc>20</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="3.4" der_id="K3IrCl6"> <VRPTx:ha_ampl>16</VRPTx:ha_ampl> <VRPTx:loc>20</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> <VRPTx:phasing_MIR_der_shell d_res_high="3.0" d_res_low="15.0" der_id="K3IrCl6"> <VRPTx:ha_ampl>23</VRPTx:ha_ampl> <VRPTx:loc>21</VRPTx:loc> </VRPTx:phasing_MIR_der_shell> </VRPTx:phasing_MIR_der_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MIR_der_shell.html.
XML Instance Representation
<...>
<VRPTx:phasing_MIR_der_shell
d_res_high=" xsd:decimal (value >= 0.0) [1]"
d_res_low=" xsd:decimal (value >= 0.0) [1]"
der_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_cullis> xsd:decimal (value >= 0.0) </VRPTx:R_cullis> [0..1]
<VRPTx:R_kraut> xsd:decimal (value >= 0.0) </VRPTx:R_kraut> [0..1]
<VRPTx:fom> xsd:decimal (value >= 0.0) </VRPTx:fom> [0..1]
<VRPTx:ha_ampl> xsd:decimal (value >= 0.0) </VRPTx:ha_ampl> [0..1]
<VRPTx:loc> xsd:decimal (value >= 0.0) </VRPTx:loc> [0..1]
<VRPTx:pdbx_R_cullis_acentric> xsd:decimal </VRPTx:pdbx_R_cullis_acentric> [0..1]
<VRPTx:pdbx_R_cullis_centric> xsd:decimal </VRPTx:pdbx_R_cullis_centric> [0..1]
<VRPTx:pdbx_R_kraut_acentric> xsd:decimal </VRPTx:pdbx_R_kraut_acentric> [0..1]
<VRPTx:pdbx_R_kraut_centric> xsd:decimal </VRPTx:pdbx_R_kraut_centric> [0..1]
<VRPTx:pdbx_fom_acentric> xsd:decimal </VRPTx:pdbx_fom_acentric> [0..1]
<VRPTx:pdbx_fom_centric> xsd:decimal </VRPTx:pdbx_fom_centric> [0..1]
<VRPTx:pdbx_loc_acentric> xsd:decimal </VRPTx:pdbx_loc_acentric> [0..1]
<VRPTx:pdbx_loc_centric> xsd:decimal </VRPTx:pdbx_loc_centric> [0..1]
<VRPTx:pdbx_power_acentric> xsd:decimal </VRPTx:pdbx_power_acentric> [0..1]
<VRPTx:pdbx_power_centric> xsd:decimal </VRPTx:pdbx_power_centric> [0..1]
<VRPTx:pdbx_reflns_acentric> xsd:int </VRPTx:pdbx_reflns_acentric> [0..1]
<VRPTx:pdbx_reflns_centric> xsd:decimal </VRPTx:pdbx_reflns_centric> [0..1]
<VRPTx:phase> xsd:decimal </VRPTx:phase> [0..1]
<VRPTx:power> xsd:decimal (value >= 0.0) </VRPTx:power> [0..1]
<VRPTx:reflns> xsd:int (value >= 0) </VRPTx:reflns> [0..1]
End All
</VRPTx:phasing_MIR_der_shell>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MIR_der_shellType">
<xsd:sequence>
<xsd:element name="phasing_MIR_der_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_cullis" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_kraut" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="fom" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ha_ampl" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="loc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_R_cullis_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_cullis_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fom_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fom_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_power_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_power_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_reflns_acentric" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_reflns_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="phase" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="d_res_high" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="d_res_low" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="der_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
top

Complex Type: phasing_MIR_der_siteType

Super-types: None
Sub-types: None
Name phasing_MIR_der_siteType
Abstract no
Documentation Data items in the PHASING_MIR_DER_SITE category record details about the heavy-atom sites in an MIR phasing experiment. This list may contain information from a number of different derivatives; attribute der_id in category phasing_MIR_der_site indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with occupancies converted from electrons to fractional. <VRPTx:phasing_MIR_der_siteCategory> <VRPTx:phasing_MIR_der_site der_id="KAu(CN)2" id="1"> <VRPTx:B_iso>33.0</VRPTx:B_iso> <VRPTx:atom_type_symbol>Au</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.082</VRPTx:fract_x> <VRPTx:fract_y>0.266</VRPTx:fract_y> <VRPTx:fract_z>0.615</VRPTx:fract_z> <VRPTx:occupancy>0.40</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="KAu(CN)2" id="2"> <VRPTx:B_iso>25.9</VRPTx:B_iso> <VRPTx:atom_type_symbol>Au</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.607</VRPTx:fract_x> <VRPTx:fract_y>0.217</VRPTx:fract_y> <VRPTx:fract_z>0.816</VRPTx:fract_z> <VRPTx:occupancy>0.03</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="KAu(CN)2" id="3"> <VRPTx:B_iso>15.7</VRPTx:B_iso> <VRPTx:atom_type_symbol>Au</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.263</VRPTx:fract_x> <VRPTx:fract_y>0.782</VRPTx:fract_y> <VRPTx:fract_z>0.906</VRPTx:fract_z> <VRPTx:occupancy>0.02</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="K2HgI4" id="1"> <VRPTx:B_iso>33.7</VRPTx:B_iso> <VRPTx:atom_type_symbol>Hg</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.048</VRPTx:fract_x> <VRPTx:fract_y>0.286</VRPTx:fract_y> <VRPTx:fract_z>0.636</VRPTx:fract_z> <VRPTx:occupancy>0.63</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="K2HgI4" id="2"> <VRPTx:B_iso>36.7</VRPTx:B_iso> <VRPTx:atom_type_symbol>Hg</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.913</VRPTx:fract_x> <VRPTx:fract_y>0.768</VRPTx:fract_y> <VRPTx:fract_z>0.889</VRPTx:fract_z> <VRPTx:occupancy>0.34</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="K2HgI4" id="3"> <VRPTx:B_iso>24.2</VRPTx:B_iso> <VRPTx:atom_type_symbol>Hg</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.974</VRPTx:fract_x> <VRPTx:fract_y>0.455</VRPTx:fract_y> <VRPTx:fract_z>0.974</VRPTx:fract_z> <VRPTx:occupancy>0.23</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="K2HgI4" id="4"> <VRPTx:B_iso>14.7</VRPTx:B_iso> <VRPTx:atom_type_symbol>Hg</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.903</VRPTx:fract_x> <VRPTx:fract_y>0.836</VRPTx:fract_y> <VRPTx:fract_z>0.859</VRPTx:fract_z> <VRPTx:occupancy>0.28</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="K2HgI4" id="5"> <VRPTx:B_iso>6.4</VRPTx:B_iso> <VRPTx:atom_type_symbol>Hg</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.489</VRPTx:fract_x> <VRPTx:fract_y>0.200</VRPTx:fract_y> <VRPTx:fract_z>0.885</VRPTx:fract_z> <VRPTx:occupancy>0.07</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="K2HgI4" id="6"> <VRPTx:B_iso>32.9</VRPTx:B_iso> <VRPTx:atom_type_symbol>Hg</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.162</VRPTx:fract_x> <VRPTx:fract_y>0.799</VRPTx:fract_y> <VRPTx:fract_z>0.889</VRPTx:fract_z> <VRPTx:occupancy>0.07</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="K3IrCl6" id="1"> <VRPTx:B_iso>40.8</VRPTx:B_iso> <VRPTx:atom_type_symbol>Ir</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.209</VRPTx:fract_x> <VRPTx:fract_y>0.739</VRPTx:fract_y> <VRPTx:fract_z>0.758</VRPTx:fract_z> <VRPTx:occupancy>0.26</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> <VRPTx:phasing_MIR_der_site der_id="K3IrCl6" id="2"> <VRPTx:B_iso>24.9</VRPTx:B_iso> <VRPTx:atom_type_symbol>Ir</VRPTx:atom_type_symbol> <VRPTx:fract_x>0.279</VRPTx:fract_x> <VRPTx:fract_y>0.613</VRPTx:fract_y> <VRPTx:fract_z>0.752</VRPTx:fract_z> <VRPTx:occupancy>0.05</VRPTx:occupancy> </VRPTx:phasing_MIR_der_site> </VRPTx:phasing_MIR_der_siteCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MIR_der_site.html.
XML Instance Representation
<...>
<VRPTx:phasing_MIR_der_site
der_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:B_iso
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_iso>
<VRPTx:B_iso_esd
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_iso_esd>
<VRPTx:Cartn_x
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Cartn_x>
<VRPTx:Cartn_x_esd
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Cartn_x_esd>
<VRPTx:Cartn_y
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Cartn_y>
<VRPTx:Cartn_y_esd
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Cartn_y_esd>
<VRPTx:Cartn_z
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Cartn_z>
<VRPTx:Cartn_z_esd
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Cartn_z_esd>
<VRPTx:atom_type_symbol> xsd:string </VRPTx:atom_type_symbol> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:fract_x> xsd:decimal </VRPTx:fract_x> [0..1]
<VRPTx:fract_x_esd> xsd:decimal </VRPTx:fract_x_esd> [0..1]
<VRPTx:fract_y> xsd:decimal </VRPTx:fract_y> [0..1]
<VRPTx:fract_y_esd> xsd:decimal </VRPTx:fract_y_esd> [0..1]
<VRPTx:fract_z> xsd:decimal </VRPTx:fract_z> [0..1]
<VRPTx:fract_z_esd> xsd:decimal </VRPTx:fract_z_esd> [0..1]
<VRPTx:occupancy> xsd:decimal (value >= 0.0) </VRPTx:occupancy> [0..1]
<VRPTx:occupancy_anom> xsd:decimal </VRPTx:occupancy_anom> [0..1]
<VRPTx:occupancy_anom_su> xsd:decimal </VRPTx:occupancy_anom_su> [0..1]
<VRPTx:occupancy_iso> xsd:decimal </VRPTx:occupancy_iso> [0..1]
<VRPTx:occupancy_iso_su> xsd:decimal </VRPTx:occupancy_iso_su> [0..1]
End All
</VRPTx:phasing_MIR_der_site>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MIR_der_siteType">
<xsd:sequence>
<xsd:element name="phasing_MIR_der_site" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="B_iso" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="B_iso_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_x" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_x_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_y" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_y_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_z" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Cartn_z_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="atom_type_symbol" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_x" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_x_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_y" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_y_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_z" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="fract_z_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="occupancy_anom" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_anom_su" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_iso_su" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="der_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_MIR_shellType

Super-types: None
Sub-types: None
Name phasing_MIR_shellType
Abstract no
Documentation Data items in the PHASING_MIR_SHELL category record statistics for an isomorphous replacement phasing experiment.broken down into shells of resolution. Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit. <VRPTx:phasing_MIR_shellCategory> <VRPTx:phasing_MIR_shell d_res_high="8.3" d_res_low="15.0"> <VRPTx:FOM>0.69</VRPTx:FOM> <VRPTx:reflns>80</VRPTx:reflns> </VRPTx:phasing_MIR_shell> <VRPTx:phasing_MIR_shell d_res_high="6.4" d_res_low="8.3"> <VRPTx:FOM>0.73</VRPTx:FOM> <VRPTx:reflns>184</VRPTx:reflns> </VRPTx:phasing_MIR_shell> <VRPTx:phasing_MIR_shell d_res_high="5.2" d_res_low="6.4"> <VRPTx:FOM>0.72</VRPTx:FOM> <VRPTx:reflns>288</VRPTx:reflns> </VRPTx:phasing_MIR_shell> <VRPTx:phasing_MIR_shell d_res_high="4.4" d_res_low="5.2"> <VRPTx:FOM>0.65</VRPTx:FOM> <VRPTx:reflns>406</VRPTx:reflns> </VRPTx:phasing_MIR_shell> <VRPTx:phasing_MIR_shell d_res_high="3.8" d_res_low="4.4"> <VRPTx:FOM>0.54</VRPTx:FOM> <VRPTx:reflns>554</VRPTx:reflns> </VRPTx:phasing_MIR_shell> <VRPTx:phasing_MIR_shell d_res_high="3.4" d_res_low="3.8"> <VRPTx:FOM>0.53</VRPTx:FOM> <VRPTx:reflns>730</VRPTx:reflns> </VRPTx:phasing_MIR_shell> <VRPTx:phasing_MIR_shell d_res_high="3.0" d_res_low="3.4"> <VRPTx:FOM>0.50</VRPTx:FOM> <VRPTx:reflns>939</VRPTx:reflns> </VRPTx:phasing_MIR_shell> </VRPTx:phasing_MIR_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_MIR_shell.html.
XML Instance Representation
<...>
<VRPTx:phasing_MIR_shell
d_res_high=" xsd:decimal (value >= 0.0) [1]"
d_res_low=" xsd:decimal (value >= 0.0) [1]"> [0..*]
Start All [1]
<VRPTx:FOM> xsd:decimal (value >= 0.0) </VRPTx:FOM> [0..1]
<VRPTx:FOM_acentric> xsd:decimal (value >= 0.0) </VRPTx:FOM_acentric> [0..1]
<VRPTx:FOM_centric> xsd:decimal (value >= 0.0) </VRPTx:FOM_centric> [0..1]
<VRPTx:R_cullis> xsd:decimal (value >= 0.0) </VRPTx:R_cullis> [0..1]
<VRPTx:R_kraut> xsd:decimal (value >= 0.0) </VRPTx:R_kraut> [0..1]
<VRPTx:loc> xsd:decimal (value >= 0.0) </VRPTx:loc> [0..1]
<VRPTx:mean_phase> xsd:decimal </VRPTx:mean_phase> [0..1]
<VRPTx:pdbx_R_cullis_acentric> xsd:decimal </VRPTx:pdbx_R_cullis_acentric> [0..1]
<VRPTx:pdbx_R_cullis_centric> xsd:decimal </VRPTx:pdbx_R_cullis_centric> [0..1]
<VRPTx:pdbx_R_kraut_acentric> xsd:decimal </VRPTx:pdbx_R_kraut_acentric> [0..1]
<VRPTx:pdbx_R_kraut_centric> xsd:decimal </VRPTx:pdbx_R_kraut_centric> [0..1]
<VRPTx:pdbx_loc_acentric> xsd:decimal </VRPTx:pdbx_loc_acentric> [0..1]
<VRPTx:pdbx_loc_centric> xsd:decimal </VRPTx:pdbx_loc_centric> [0..1]
<VRPTx:pdbx_power_acentric> xsd:decimal </VRPTx:pdbx_power_acentric> [0..1]
<VRPTx:pdbx_power_centric> xsd:decimal </VRPTx:pdbx_power_centric> [0..1]
<VRPTx:power> xsd:decimal (value >= 0.0) </VRPTx:power> [0..1]
<VRPTx:reflns> xsd:int (value >= 0) </VRPTx:reflns> [0..1]
<VRPTx:reflns_acentric> xsd:int (value >= 0) </VRPTx:reflns_acentric> [0..1]
<VRPTx:reflns_anomalous> xsd:int (value >= 0) </VRPTx:reflns_anomalous> [0..1]
<VRPTx:reflns_centric> xsd:int (value >= 0) </VRPTx:reflns_centric> [0..1]
End All
</VRPTx:phasing_MIR_shell>
</...>
Schema Component Representation
<xsd:complexType name="phasing_MIR_shellType">
<xsd:sequence>
<xsd:element name="phasing_MIR_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="FOM" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="FOM_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="FOM_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_cullis" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_kraut" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="loc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="mean_phase" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_cullis_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_cullis_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_kraut_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_loc_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_power_acentric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_power_centric" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="power" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_acentric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="reflns_centric" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="d_res_high" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="d_res_low" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_averagingType

Super-types: None
Sub-types: None
Name phasing_averagingType
Abstract no
Documentation Data items in the PHASING_AVERAGING category record details about the phasing of the structure where methods involving averaging of multiple observations of the molecule in the asymmetric unit are involved. Example 1 - hypothetical example. <VRPTx:phasing_averagingCategory> <VRPTx:phasing_averaging entry_id="EXAMHYPO"> <VRPTx:details> The position of the threefold axis was redetermined every five cycles.</VRPTx:details> <VRPTx:method> Iterative threefold averaging alternating with phase extensions by 0.5 reciprocal lattice units per cycle.</VRPTx:method> </VRPTx:phasing_averaging> </VRPTx:phasing_averagingCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_averaging.html.
XML Instance Representation
<...>
<VRPTx:phasing_averaging
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
End All
</VRPTx:phasing_averaging>
</...>
Schema Component Representation
<xsd:complexType name="phasing_averagingType">
<xsd:sequence>
<xsd:element name="phasing_averaging" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_isomorphousType

Super-types: None
Sub-types: None
Name phasing_isomorphousType
Abstract no
Documentation Data items in the PHASING_ISOMORPHOUS category record details about the phasing of the structure where a model isomorphous to the structure being phased was used to generate the initial phases. Example 1 - based on PDB entry 4PHV and laboratory records for the structure corresponding to PDB entry 4PHV. <VRPTx:phasing_isomorphousCategory> <VRPTx:phasing_isomorphous entry_id="1ABC"> <VRPTx:details> The inhibitor and all solvent atoms were removed from the parent structure before beginning refinement. All static disorder present in the parent structure was also removed.</VRPTx:details> <VRPTx:parent>PDB entry 5HVP</VRPTx:parent> </VRPTx:phasing_isomorphous> </VRPTx:phasing_isomorphousCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_isomorphous.html.
XML Instance Representation
<...>
<VRPTx:phasing_isomorphous
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:method> xsd:string </VRPTx:method> [0..1]
<VRPTx:parent> xsd:string </VRPTx:parent> [0..1]
End All
</VRPTx:phasing_isomorphous>
</...>
Schema Component Representation
<xsd:complexType name="phasing_isomorphousType">
<xsd:sequence>
<xsd:element name="phasing_isomorphous" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="parent" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_setType

Super-types: None
Sub-types: None
Name phasing_setType
Abstract no
Documentation Data items in the PHASING_SET category record details about the data sets used in a phasing experiment. A given data set may be used in a number of different ways; for instance, a single data set could be used both as an isomorphous derivative and as a component of a multiple-wavelength calculation. This category establishes identifiers for each data set and permits the archiving of a subset of experimental information for each data set (cell constants, wavelength, temperature etc.). This and related categories of data items are provided so that derivative intensity and phase information can be stored in the same data block as the information for the refined structure. If all the possible experimental information for each data set (raw data sets, crystal growth conditions etc.) is to be archived, these data items should be recorded in a separate data block. Example 1 - based on laboratory records for an Hg/Pt derivative of protein NS1. <VRPTx:phasing_setCategory> <VRPTx:phasing_set id="NS1-96"> <VRPTx:cell_angle_alpha>90.0</VRPTx:cell_angle_alpha> <VRPTx:cell_angle_beta>90.0</VRPTx:cell_angle_beta> <VRPTx:cell_angle_gamma>90.0</VRPTx:cell_angle_gamma> <VRPTx:cell_length_a>38.63</VRPTx:cell_length_a> <VRPTx:cell_length_b>38.63</VRPTx:cell_length_b> <VRPTx:cell_length_c>82.88</VRPTx:cell_length_c> <VRPTx:detector_specific>RXII</VRPTx:detector_specific> <VRPTx:detector_type>image plate</VRPTx:detector_type> <VRPTx:radiation_wavelength>1.5145</VRPTx:radiation_wavelength> </VRPTx:phasing_set> </VRPTx:phasing_setCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_set.html.
XML Instance Representation
<...>
<VRPTx:phasing_set
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:cell_angle_alpha> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:cell_angle_alpha> [0..1]
<VRPTx:cell_angle_beta> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:cell_angle_beta> [0..1]
<VRPTx:cell_angle_gamma> xsd:decimal (0.0 <= value <= 180.0) </VRPTx:cell_angle_gamma> [0..1]
<VRPTx:cell_length_a> xsd:decimal (value >= 0.0) </VRPTx:cell_length_a> [0..1]
<VRPTx:cell_length_b> xsd:decimal (value >= 0.0) </VRPTx:cell_length_b> [0..1]
<VRPTx:cell_length_c> xsd:decimal (value >= 0.0) </VRPTx:cell_length_c> [0..1]
<VRPTx:detector_specific> xsd:string </VRPTx:detector_specific> [0..1]
<VRPTx:detector_type> xsd:string </VRPTx:detector_type> [0..1]
<VRPTx:pdbx_d_res_high> xsd:decimal (value >= 0.0) </VRPTx:pdbx_d_res_high> [1]
<VRPTx:pdbx_d_res_low> xsd:decimal (value >= 0.0) </VRPTx:pdbx_d_res_low> [1]
<VRPTx:pdbx_temp_details> xsd:string </VRPTx:pdbx_temp_details> [0..1]
<VRPTx:radiation_source_specific> xsd:string </VRPTx:radiation_source_specific> [0..1]
<VRPTx:radiation_wavelength> xsd:decimal (value >= 0.0) </VRPTx:radiation_wavelength> [0..1]
<VRPTx:temp> xsd:decimal (value >= 0.0) </VRPTx:temp> [0..1]
End All
</VRPTx:phasing_set>
</...>
Schema Component Representation
<xsd:complexType name="phasing_setType">
<xsd:sequence>
<xsd:element name="phasing_set" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="cell_angle_alpha" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="cell_angle_beta" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="cell_angle_gamma" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="cell_length_a" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="cell_length_b" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="cell_length_c" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="detector_specific" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="detector_type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_d_res_high" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_d_res_low" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_temp_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="radiation_source_specific" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="radiation_wavelength" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="temp" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: phasing_set_reflnType

Super-types: None
Sub-types: None
Name phasing_set_reflnType
Abstract no
Documentation Data items in the PHASING_SET_REFLN category record the values of the measured structure factors used in a phasing experiment. This list may contain information from a number of different data sets; attribute set_id in category phasing_set_refln indicates the data set to which a given record corresponds. Example 1 - based on laboratory records for the 15,15,32 reflection of an Hg/Pt derivative of protein NS1. <VRPTx:phasing_set_reflnCategory> <VRPTx:phasing_set_refln index_h="15" index_k="15" index_l="32" set_id="NS1-96"> <VRPTx:F_meas_au>181.79</VRPTx:F_meas_au> <VRPTx:F_meas_sigma_au>3.72</VRPTx:F_meas_sigma_au> </VRPTx:phasing_set_refln> </VRPTx:phasing_set_reflnCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/phasing_set_refln.html.
XML Instance Representation
<...>
<VRPTx:phasing_set_refln
index_h=" xsd:int [1]"
index_k=" xsd:int [1]"
index_l=" xsd:int [1]"
set_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:F_meas
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas>
<VRPTx:F_meas_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas_au>
<VRPTx:F_meas_sigma
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas_sigma>
<VRPTx:F_meas_sigma_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas_sigma_au>
End All
</VRPTx:phasing_set_refln>
</...>
Schema Component Representation
<xsd:complexType name="phasing_set_reflnType">
<xsd:sequence>
<xsd:element name="phasing_set_refln" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="F_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas_sigma" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas_sigma_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="index_h" type=" xsd:int " use="required"/>
<xsd:attribute name="index_k" type=" xsd:int " use="required"/>
<xsd:attribute name="index_l" type=" xsd:int " use="required"/>
<xsd:attribute name="set_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refineType

Super-types: None
Sub-types: None
Name refineType
Abstract no
Documentation Data items in the REFINE category record details about the structure-refinement parameters. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:refineCategory> <VRPTx:refine entry_id="5HVP" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:ls_R_factor_obs>0.176</VRPTx:ls_R_factor_obs> <VRPTx:ls_number_parameters>7032</VRPTx:ls_number_parameters> <VRPTx:ls_number_reflns_obs>12901</VRPTx:ls_number_reflns_obs> <VRPTx:ls_number_restraints>6609</VRPTx:ls_number_restraints> <VRPTx:ls_weighting_details> Sigdel model of Konnert-Hendrickson: Sigdel: Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = -150.0 at beginning of refinement Afsig = 15.5, Bfsig = -50.0 at end of refinement</VRPTx:ls_weighting_details> <VRPTx:ls_weighting_scheme>calc</VRPTx:ls_weighting_scheme> </VRPTx:refine> </VRPTx:refineCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <VRPTx:refineCategory> <VRPTx:refine entry_id="TOZ" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:details>sfls:_F_calc_weight_full_matrix</VRPTx:details> <VRPTx:diff_density_max>.131</VRPTx:diff_density_max> <VRPTx:diff_density_min>-.108</VRPTx:diff_density_min> <VRPTx:ls_R_factor_all>.038</VRPTx:ls_R_factor_all> <VRPTx:ls_R_factor_obs>.034</VRPTx:ls_R_factor_obs> <VRPTx:ls_abs_structure_Flack>0</VRPTx:ls_abs_structure_Flack> <VRPTx:ls_abs_structure_details> The absolute configuration was assigned to agree with the known chirality at C3 arising from its precursor l-leucine.</VRPTx:ls_abs_structure_details> <VRPTx:ls_extinction_coef>3514</VRPTx:ls_extinction_coef> <VRPTx:ls_extinction_expression> Larson, A. C. (1970). &quot;Crystallographic Computing&quot;, edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard.</VRPTx:ls_extinction_expression> <VRPTx:ls_extinction_method>Zachariasen</VRPTx:ls_extinction_method> <VRPTx:ls_goodness_of_fit_all>1.462</VRPTx:ls_goodness_of_fit_all> <VRPTx:ls_goodness_of_fit_obs>1.515</VRPTx:ls_goodness_of_fit_obs> <VRPTx:ls_hydrogen_treatment>refxyz except H332B noref</VRPTx:ls_hydrogen_treatment> <VRPTx:ls_matrix_type>full</VRPTx:ls_matrix_type> <VRPTx:ls_number_constraints>0</VRPTx:ls_number_constraints> <VRPTx:ls_number_parameters>272</VRPTx:ls_number_parameters> <VRPTx:ls_number_reflns_obs>1408</VRPTx:ls_number_reflns_obs> <VRPTx:ls_number_restraints>0</VRPTx:ls_number_restraints> <VRPTx:ls_shift_over_esd_max>.535</VRPTx:ls_shift_over_esd_max> <VRPTx:ls_shift_over_esd_mean>.044</VRPTx:ls_shift_over_esd_mean> <VRPTx:ls_structure_factor_coef>F</VRPTx:ls_structure_factor_coef> <VRPTx:ls_wR_factor_all>.044</VRPTx:ls_wR_factor_all> <VRPTx:ls_wR_factor_obs>.042</VRPTx:ls_wR_factor_obs> <VRPTx:ls_weighting_details>w=1/(\s^2^(F)+0.0004F^2^)</VRPTx:ls_weighting_details> <VRPTx:ls_weighting_scheme>calc</VRPTx:ls_weighting_scheme> </VRPTx:refine> </VRPTx:refineCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine.html.
XML Instance Representation
<...>
<VRPTx:refine
entry_id=" xsd:string [1]"
pdbx_refine_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:B_iso_max
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_iso_max>
<VRPTx:B_iso_mean
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_iso_mean>
<VRPTx:B_iso_min
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_iso_min>
<VRPTx:aniso_B11
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B11>
<VRPTx:aniso_B12
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B12>
<VRPTx:aniso_B13
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B13>
<VRPTx:aniso_B22
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B22>
<VRPTx:aniso_B23
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B23>
<VRPTx:aniso_B33
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:aniso_B33>
<VRPTx:correlation_coeff_Fo_to_Fc> xsd:decimal </VRPTx:correlation_coeff_Fo_to_Fc> [0..1]
<VRPTx:correlation_coeff_Fo_to_Fc_free> xsd:decimal </VRPTx:correlation_coeff_Fo_to_Fc_free> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:diff_density_max
units="electrons_per_angstroms_cubed [0..1]"> [0..1]
xsd:decimal
</VRPTx:diff_density_max>
<VRPTx:diff_density_max_esd
units="electrons_per_angstroms_cubed [0..1]"> [0..1]
xsd:decimal
</VRPTx:diff_density_max_esd>
<VRPTx:diff_density_min
units="electrons_per_angstroms_cubed [0..1]"> [0..1]
xsd:decimal
</VRPTx:diff_density_min>
<VRPTx:diff_density_min_esd
units="electrons_per_angstroms_cubed [0..1]"> [0..1]
xsd:decimal
</VRPTx:diff_density_min_esd>
<VRPTx:diff_density_rms
units="electrons_per_angstroms_cubed [0..1]"> [0..1]
xsd:decimal
</VRPTx:diff_density_rms>
<VRPTx:diff_density_rms_esd
units="electrons_per_angstroms_cubed [0..1]"> [0..1]
xsd:decimal
</VRPTx:diff_density_rms_esd>
<VRPTx:ls_R_Fsqd_factor_obs> xsd:decimal (value >= 0.0) </VRPTx:ls_R_Fsqd_factor_obs> [0..1]
<VRPTx:ls_R_I_factor_obs> xsd:decimal (value >= 0.0) </VRPTx:ls_R_I_factor_obs> [0..1]
<VRPTx:ls_R_factor_R_free> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:ls_R_factor_R_free> [0..1]
<VRPTx:ls_R_factor_R_free_error> xsd:decimal </VRPTx:ls_R_factor_R_free_error> [0..1]
<VRPTx:ls_R_factor_R_free_error_details> xsd:string </VRPTx:ls_R_factor_R_free_error_details> [0..1]
<VRPTx:ls_R_factor_R_work> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:ls_R_factor_R_work> [0..1]
<VRPTx:ls_R_factor_all> xsd:decimal (value >= 0.0) </VRPTx:ls_R_factor_all> [0..1]
<VRPTx:ls_R_factor_gt> xsd:decimal (value >= 0.0) </VRPTx:ls_R_factor_gt> [0..1]
<VRPTx:ls_R_factor_obs> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:ls_R_factor_obs> [0..1]
<VRPTx:ls_abs_structure_Flack> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:ls_abs_structure_Flack> [0..1]
<VRPTx:ls_abs_structure_Flack_esd> xsd:decimal </VRPTx:ls_abs_structure_Flack_esd> [0..1]
<VRPTx:ls_abs_structure_Rogers> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:ls_abs_structure_Rogers> [0..1]
<VRPTx:ls_abs_structure_Rogers_esd> xsd:decimal </VRPTx:ls_abs_structure_Rogers_esd> [0..1]
<VRPTx:ls_abs_structure_details> xsd:string </VRPTx:ls_abs_structure_details> [0..1]
<VRPTx:ls_d_res_high> xsd:decimal (value >= 0.0) </VRPTx:ls_d_res_high> [1]
<VRPTx:ls_d_res_low> xsd:decimal (value >= 0.0) </VRPTx:ls_d_res_low> [0..1]
<VRPTx:ls_extinction_coef> xsd:decimal </VRPTx:ls_extinction_coef> [0..1]
<VRPTx:ls_extinction_coef_esd> xsd:decimal </VRPTx:ls_extinction_coef_esd> [0..1]
<VRPTx:ls_extinction_expression> xsd:string </VRPTx:ls_extinction_expression> [0..1]
<VRPTx:ls_extinction_method> xsd:string </VRPTx:ls_extinction_method> [0..1]
<VRPTx:ls_goodness_of_fit_all> xsd:decimal (value >= 0.0) </VRPTx:ls_goodness_of_fit_all> [0..1]
<VRPTx:ls_goodness_of_fit_all_esd> xsd:decimal </VRPTx:ls_goodness_of_fit_all_esd> [0..1]
<VRPTx:ls_goodness_of_fit_gt> xsd:decimal (value >= 0.0) </VRPTx:ls_goodness_of_fit_gt> [0..1]
<VRPTx:ls_goodness_of_fit_obs> xsd:decimal (value >= 0.0) </VRPTx:ls_goodness_of_fit_obs> [0..1]
<VRPTx:ls_goodness_of_fit_obs_esd> xsd:decimal </VRPTx:ls_goodness_of_fit_obs_esd> [0..1]
<VRPTx:ls_goodness_of_fit_ref> xsd:decimal (value >= 0.0) </VRPTx:ls_goodness_of_fit_ref> [0..1]
<VRPTx:ls_hydrogen_treatment> xsd:string (value comes from list: {'refall'|'refxyz'|'refU'|'noref'|'constr'|'mixed'|'undef'}) </VRPTx:ls_hydrogen_treatment> [0..1]
<VRPTx:ls_matrix_type> xsd:string (value comes from list: {'full'|'fullcycle'|'atomblock'|'userblock'|'diagonal'|'sparse'}) </VRPTx:ls_matrix_type> [0..1]
<VRPTx:ls_number_constraints> xsd:int (value >= 0) </VRPTx:ls_number_constraints> [0..1]
<VRPTx:ls_number_parameters> xsd:int (value >= 0) </VRPTx:ls_number_parameters> [0..1]
<VRPTx:ls_number_reflns_R_free> xsd:int (value >= 0) </VRPTx:ls_number_reflns_R_free> [0..1]
<VRPTx:ls_number_reflns_R_work> xsd:int (value >= 0) </VRPTx:ls_number_reflns_R_work> [0..1]
<VRPTx:ls_number_reflns_all> xsd:int (value >= 0) </VRPTx:ls_number_reflns_all> [0..1]
<VRPTx:ls_number_reflns_obs> xsd:int (value >= 0) </VRPTx:ls_number_reflns_obs> [0..1]
<VRPTx:ls_number_restraints> xsd:int (value >= 0) </VRPTx:ls_number_restraints> [0..1]
<VRPTx:ls_percent_reflns_R_free> xsd:decimal </VRPTx:ls_percent_reflns_R_free> [0..1]
<VRPTx:ls_percent_reflns_obs> xsd:decimal (0 <= value <= 100) </VRPTx:ls_percent_reflns_obs> [0..1]
<VRPTx:ls_redundancy_reflns_all> xsd:decimal </VRPTx:ls_redundancy_reflns_all> [0..1]
<VRPTx:ls_redundancy_reflns_obs> xsd:decimal </VRPTx:ls_redundancy_reflns_obs> [0..1]
<VRPTx:ls_restrained_S_all> xsd:decimal (value >= 0.0) </VRPTx:ls_restrained_S_all> [0..1]
<VRPTx:ls_restrained_S_obs> xsd:decimal (value >= 0.0) </VRPTx:ls_restrained_S_obs> [0..1]
<VRPTx:ls_shift_over_esd_max> xsd:decimal (value >= 0.0) </VRPTx:ls_shift_over_esd_max> [0..1]
<VRPTx:ls_shift_over_esd_mean> xsd:decimal (value >= 0.0) </VRPTx:ls_shift_over_esd_mean> [0..1]
<VRPTx:ls_shift_over_su_max> xsd:decimal (value >= 0.0) </VRPTx:ls_shift_over_su_max> [0..1]
<VRPTx:ls_shift_over_su_max_lt> xsd:decimal (value >= 0.0) </VRPTx:ls_shift_over_su_max_lt> [0..1]
<VRPTx:ls_shift_over_su_mean> xsd:decimal (value >= 0.0) </VRPTx:ls_shift_over_su_mean> [0..1]
<VRPTx:ls_shift_over_su_mean_lt> xsd:decimal (value >= 0.0) </VRPTx:ls_shift_over_su_mean_lt> [0..1]
<VRPTx:ls_structure_factor_coef> xsd:string (value comes from list: {'F'|'Fsqd'|'Inet'}) </VRPTx:ls_structure_factor_coef> [0..1]
<VRPTx:ls_wR_factor_R_free> xsd:decimal (value >= 0.0) </VRPTx:ls_wR_factor_R_free> [0..1]
<VRPTx:ls_wR_factor_R_work> xsd:decimal (value >= 0.0) </VRPTx:ls_wR_factor_R_work> [0..1]
<VRPTx:ls_wR_factor_all> xsd:decimal (value >= 0.0) </VRPTx:ls_wR_factor_all> [0..1]
<VRPTx:ls_wR_factor_obs> xsd:decimal (value >= 0.0) </VRPTx:ls_wR_factor_obs> [0..1]
<VRPTx:ls_weighting_details> xsd:string </VRPTx:ls_weighting_details> [0..1]
<VRPTx:ls_weighting_scheme> xsd:string (value comes from list: {'sigma'|'unit'|'calc'}) </VRPTx:ls_weighting_scheme> [0..1]
<VRPTx:occupancy_max> xsd:decimal (value >= 0.0) </VRPTx:occupancy_max> [0..1]
<VRPTx:occupancy_min> xsd:decimal (value >= 0.0) </VRPTx:occupancy_min> [0..1]
<VRPTx:overall_FOM_free_R_set> xsd:decimal </VRPTx:overall_FOM_free_R_set> [0..1]
<VRPTx:overall_FOM_work_R_set> xsd:decimal </VRPTx:overall_FOM_work_R_set> [0..1]
<VRPTx:overall_SU_B> xsd:decimal </VRPTx:overall_SU_B> [0..1]
<VRPTx:overall_SU_ML> xsd:decimal </VRPTx:overall_SU_ML> [0..1]
<VRPTx:overall_SU_R_Cruickshank_DPI> xsd:decimal </VRPTx:overall_SU_R_Cruickshank_DPI> [0..1]
<VRPTx:overall_SU_R_free> xsd:decimal </VRPTx:overall_SU_R_free> [0..1]
<VRPTx:pdbx_R_Free_selection_details> xsd:string </VRPTx:pdbx_R_Free_selection_details> [0..1]
<VRPTx:pdbx_R_complete> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:pdbx_R_complete> [0..1]
<VRPTx:pdbx_TLS_residual_ADP_flag> xsd:string (value comes from list: {'LIKELY RESIDUAL'|'UNVERIFIED'}) </VRPTx:pdbx_TLS_residual_ADP_flag> [0..1]
<VRPTx:pdbx_average_fsc_free> xsd:decimal </VRPTx:pdbx_average_fsc_free> [0..1]
<VRPTx:pdbx_average_fsc_overall> xsd:decimal </VRPTx:pdbx_average_fsc_overall> [0..1]
<VRPTx:pdbx_average_fsc_work> xsd:decimal </VRPTx:pdbx_average_fsc_work> [0..1]
<VRPTx:pdbx_data_cutoff_high_absF> xsd:decimal </VRPTx:pdbx_data_cutoff_high_absF> [0..1]
<VRPTx:pdbx_data_cutoff_high_rms_absF> xsd:decimal </VRPTx:pdbx_data_cutoff_high_rms_absF> [0..1]
<VRPTx:pdbx_data_cutoff_low_absF> xsd:decimal </VRPTx:pdbx_data_cutoff_low_absF> [0..1]
<VRPTx:pdbx_density_correlation> xsd:decimal </VRPTx:pdbx_density_correlation> [0..1]
<VRPTx:pdbx_diffrn_id> xsd:string </VRPTx:pdbx_diffrn_id> [0..1]
<VRPTx:pdbx_isotropic_thermal_model> xsd:string </VRPTx:pdbx_isotropic_thermal_model> [0..1]
<VRPTx:pdbx_ls_cross_valid_method> xsd:string </VRPTx:pdbx_ls_cross_valid_method> [0..1]
<VRPTx:pdbx_ls_sigma_F> xsd:decimal </VRPTx:pdbx_ls_sigma_F> [0..1]
<VRPTx:pdbx_ls_sigma_Fsqd> xsd:decimal </VRPTx:pdbx_ls_sigma_Fsqd> [0..1]
<VRPTx:pdbx_ls_sigma_I> xsd:decimal </VRPTx:pdbx_ls_sigma_I> [0..1]
<VRPTx:pdbx_method_to_determine_struct> xsd:string </VRPTx:pdbx_method_to_determine_struct> [0..1]
<VRPTx:pdbx_overall_ESU_R> xsd:decimal </VRPTx:pdbx_overall_ESU_R> [0..1]
<VRPTx:pdbx_overall_ESU_R_Free> xsd:decimal </VRPTx:pdbx_overall_ESU_R_Free> [0..1]
<VRPTx:pdbx_overall_SU_R_Blow_DPI> xsd:decimal </VRPTx:pdbx_overall_SU_R_Blow_DPI> [0..1]
<VRPTx:pdbx_overall_SU_R_free_Blow_DPI> xsd:decimal </VRPTx:pdbx_overall_SU_R_free_Blow_DPI> [0..1]
<VRPTx:pdbx_overall_SU_R_free_Cruickshank_DPI> xsd:decimal </VRPTx:pdbx_overall_SU_R_free_Cruickshank_DPI> [0..1]
<VRPTx:pdbx_overall_phase_error> xsd:decimal </VRPTx:pdbx_overall_phase_error> [0..1]
<VRPTx:pdbx_pd_Fsqrd_R_factor> xsd:decimal (value >= 0.0) </VRPTx:pdbx_pd_Fsqrd_R_factor> [0..1]
<VRPTx:pdbx_pd_Marquardt_correlation_coeff> xsd:decimal </VRPTx:pdbx_pd_Marquardt_correlation_coeff> [0..1]
<VRPTx:pdbx_pd_ls_matrix_band_width> xsd:int (value >= 0) </VRPTx:pdbx_pd_ls_matrix_band_width> [0..1]
<VRPTx:pdbx_pd_meas_number_of_points> xsd:int (value >= 0) </VRPTx:pdbx_pd_meas_number_of_points> [0..1]
<VRPTx:pdbx_pd_number_of_points> xsd:int (value >= 0) </VRPTx:pdbx_pd_number_of_points> [0..1]
<VRPTx:pdbx_pd_number_of_powder_patterns> xsd:int (value >= 0) </VRPTx:pdbx_pd_number_of_powder_patterns> [0..1]
<VRPTx:pdbx_pd_proc_ls_prof_R_factor> xsd:decimal </VRPTx:pdbx_pd_proc_ls_prof_R_factor> [0..1]
<VRPTx:pdbx_pd_proc_ls_prof_wR_factor> xsd:decimal </VRPTx:pdbx_pd_proc_ls_prof_wR_factor> [0..1]
<VRPTx:pdbx_real_space_R> xsd:decimal </VRPTx:pdbx_real_space_R> [0..1]
<VRPTx:pdbx_solvent_ion_probe_radii
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_solvent_ion_probe_radii>
<VRPTx:pdbx_solvent_shrinkage_radii
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_solvent_shrinkage_radii>
<VRPTx:pdbx_solvent_vdw_probe_radii
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_solvent_vdw_probe_radii>
<VRPTx:pdbx_starting_model> xsd:string </VRPTx:pdbx_starting_model> [0..1]
<VRPTx:pdbx_stereochem_target_val_spec_case> xsd:string </VRPTx:pdbx_stereochem_target_val_spec_case> [0..1]
<VRPTx:pdbx_stereochemistry_target_values> xsd:string </VRPTx:pdbx_stereochemistry_target_values> [0..1]
<VRPTx:solvent_model_details> xsd:string </VRPTx:solvent_model_details> [0..1]
<VRPTx:solvent_model_param_bsol> xsd:decimal </VRPTx:solvent_model_param_bsol> [0..1]
<VRPTx:solvent_model_param_ksol> xsd:decimal </VRPTx:solvent_model_param_ksol> [0..1]
End All
</VRPTx:refine>
</...>
Schema Component Representation
<xsd:complexType name="refineType">
<xsd:sequence>
<xsd:element name="refine" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="B_iso_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="B_iso_mean" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="B_iso_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B11" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B12" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B13" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B22" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B23" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="aniso_B33" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="correlation_coeff_Fo_to_Fc" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="correlation_coeff_Fo_to_Fc_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="diff_density_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons_per_angstroms_cubed" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="diff_density_max_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons_per_angstroms_cubed" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="diff_density_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons_per_angstroms_cubed" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="diff_density_min_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons_per_angstroms_cubed" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="diff_density_rms" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons_per_angstroms_cubed" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="diff_density_rms_esd" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons_per_angstroms_cubed" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="ls_R_Fsqd_factor_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_R_I_factor_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_R_factor_R_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_R_factor_R_free_error" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_R_factor_R_free_error_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_R_factor_R_work" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_R_factor_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_R_factor_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_R_factor_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_abs_structure_Flack" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_abs_structure_Flack_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_abs_structure_Rogers" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_abs_structure_Rogers_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_abs_structure_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_d_res_high" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_d_res_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_extinction_coef" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_extinction_coef_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_extinction_expression" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_extinction_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_goodness_of_fit_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_goodness_of_fit_all_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_goodness_of_fit_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_goodness_of_fit_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_goodness_of_fit_obs_esd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_goodness_of_fit_ref" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_hydrogen_treatment" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="refall"/>
<xsd:enumeration value="refxyz"/>
<xsd:enumeration value="refU"/>
<xsd:enumeration value="noref"/>
<xsd:enumeration value="constr"/>
<xsd:enumeration value="mixed"/>
<xsd:enumeration value="undef"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_matrix_type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="full"/>
<xsd:enumeration value="fullcycle"/>
<xsd:enumeration value="atomblock"/>
<xsd:enumeration value="userblock"/>
<xsd:enumeration value="diagonal"/>
<xsd:enumeration value="sparse"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_number_constraints" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_number_parameters" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_number_reflns_R_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_number_reflns_R_work" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_number_reflns_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_number_reflns_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_number_restraints" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_percent_reflns_R_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_percent_reflns_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
<xsd:maxInclusive value="100"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_redundancy_reflns_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_redundancy_reflns_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_restrained_S_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_restrained_S_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_shift_over_esd_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_shift_over_esd_mean" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_shift_over_su_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_shift_over_su_max_lt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_shift_over_su_mean" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_shift_over_su_mean_lt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_structure_factor_coef" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="F"/>
<xsd:enumeration value="Fsqd"/>
<xsd:enumeration value="Inet"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_wR_factor_R_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_wR_factor_R_work" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_wR_factor_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_wR_factor_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ls_weighting_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ls_weighting_scheme" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="sigma"/>
<xsd:enumeration value="unit"/>
<xsd:enumeration value="calc"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="occupancy_max" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="occupancy_min" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="overall_FOM_free_R_set" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="overall_FOM_work_R_set" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="overall_SU_B" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="overall_SU_ML" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="overall_SU_R_Cruickshank_DPI" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="overall_SU_R_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_Free_selection_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_R_complete" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_TLS_residual_ADP_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="LIKELY RESIDUAL"/>
<xsd:enumeration value="UNVERIFIED"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_average_fsc_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_average_fsc_overall" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_average_fsc_work" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_data_cutoff_high_absF" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_data_cutoff_high_rms_absF" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_data_cutoff_low_absF" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_density_correlation" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_diffrn_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_isotropic_thermal_model" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ls_cross_valid_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ls_sigma_F" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ls_sigma_Fsqd" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ls_sigma_I" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_method_to_determine_struct" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_overall_ESU_R" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_overall_ESU_R_Free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_overall_SU_R_Blow_DPI" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_overall_SU_R_free_Blow_DPI" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_overall_SU_R_free_Cruickshank_DPI" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_overall_phase_error" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_pd_Fsqrd_R_factor" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_pd_Marquardt_correlation_coeff" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_pd_ls_matrix_band_width" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_pd_meas_number_of_points" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_pd_number_of_points" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_pd_number_of_powder_patterns" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_pd_proc_ls_prof_R_factor" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_pd_proc_ls_prof_wR_factor" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_real_space_R" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_solvent_ion_probe_radii" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_solvent_shrinkage_radii" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_solvent_vdw_probe_radii" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_starting_model" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_stereochem_target_val_spec_case" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_stereochemistry_target_values" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="solvent_model_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="solvent_model_param_bsol" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="solvent_model_param_ksol" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="pdbx_refine_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_B_isoType

Super-types: None
Sub-types: None
Name refine_B_isoType
Abstract no
Documentation Data items in the REFINE_B_ISO category record details about the treatment of isotropic B factors (displacement parameters) during refinement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:refine_B_isoCategory> <VRPTx:refine_B_iso class="protein" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:treatment>isotropic</VRPTx:treatment> </VRPTx:refine_B_iso> <VRPTx:refine_B_iso class="solvent" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:treatment>isotropic</VRPTx:treatment> </VRPTx:refine_B_iso> <VRPTx:refine_B_iso class="inhibitor" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:treatment>isotropic</VRPTx:treatment> </VRPTx:refine_B_iso> </VRPTx:refine_B_isoCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_B_iso.html.
XML Instance Representation
<...>
<VRPTx:refine_B_iso
class=" xsd:string [1]"
pdbx_refine_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:treatment> xsd:string (value comes from list: {'fixed'|'isotropic'|'anisotropic'}) </VRPTx:treatment> [0..1]
<VRPTx:value
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:value>
End All
</VRPTx:refine_B_iso>
</...>
Schema Component Representation
<xsd:complexType name="refine_B_isoType">
<xsd:sequence>
<xsd:element name="refine_B_iso" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="treatment" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="fixed"/>
<xsd:enumeration value="isotropic"/>
<xsd:enumeration value="anisotropic"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="class" type=" xsd:string " use="required"/>
<xsd:attribute name="pdbx_refine_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_analyzeType

Super-types: None
Sub-types: None
Name refine_analyzeType
Abstract no
Documentation Data items in the REFINE_ANALYZE category record details about the refined structure that are often used to analyze the refinement and assess its quality. A given computer program may or may not produce values corresponding to these data names. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:refine_analyzeCategory> <VRPTx:refine_analyze entry_id="5HVP" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:Luzzati_coordinate_error_obs>0.056</VRPTx:Luzzati_coordinate_error_obs> <VRPTx:Luzzati_d_res_low_obs>2.51</VRPTx:Luzzati_d_res_low_obs> </VRPTx:refine_analyze> </VRPTx:refine_analyzeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_analyze.html.
XML Instance Representation
<...>
<VRPTx:refine_analyze
entry_id=" xsd:string [1]"
pdbx_refine_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:Luzzati_coordinate_error_free
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Luzzati_coordinate_error_free>
<VRPTx:Luzzati_coordinate_error_obs
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Luzzati_coordinate_error_obs>
<VRPTx:Luzzati_d_res_low_free
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Luzzati_d_res_low_free>
<VRPTx:Luzzati_d_res_low_obs
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Luzzati_d_res_low_obs>
<VRPTx:Luzzati_sigma_a_free
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Luzzati_sigma_a_free>
<VRPTx:Luzzati_sigma_a_free_details> xsd:string </VRPTx:Luzzati_sigma_a_free_details> [0..1]
<VRPTx:Luzzati_sigma_a_obs
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:Luzzati_sigma_a_obs>
<VRPTx:Luzzati_sigma_a_obs_details> xsd:string </VRPTx:Luzzati_sigma_a_obs_details> [0..1]
<VRPTx:RG_d_res_high> xsd:decimal (value >= 0.0) </VRPTx:RG_d_res_high> [0..1]
<VRPTx:RG_d_res_low> xsd:decimal (value >= 0.0) </VRPTx:RG_d_res_low> [0..1]
<VRPTx:RG_free> xsd:decimal (value >= 0.0) </VRPTx:RG_free> [0..1]
<VRPTx:RG_free_work_ratio> xsd:decimal (value >= 0.0) </VRPTx:RG_free_work_ratio> [0..1]
<VRPTx:RG_work> xsd:decimal (value >= 0.0) </VRPTx:RG_work> [0..1]
<VRPTx:number_disordered_residues> xsd:decimal </VRPTx:number_disordered_residues> [0..1]
<VRPTx:occupancy_sum_hydrogen> xsd:decimal </VRPTx:occupancy_sum_hydrogen> [0..1]
<VRPTx:occupancy_sum_non_hydrogen> xsd:decimal </VRPTx:occupancy_sum_non_hydrogen> [0..1]
<VRPTx:pdbx_Luzzati_d_res_high_obs> xsd:decimal </VRPTx:pdbx_Luzzati_d_res_high_obs> [0..1]
End All
</VRPTx:refine_analyze>
</...>
Schema Component Representation
<xsd:complexType name="refine_analyzeType">
<xsd:sequence>
<xsd:element name="refine_analyze" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Luzzati_coordinate_error_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Luzzati_coordinate_error_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Luzzati_d_res_low_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Luzzati_d_res_low_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Luzzati_sigma_a_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Luzzati_sigma_a_free_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Luzzati_sigma_a_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Luzzati_sigma_a_obs_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RG_d_res_high" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="RG_d_res_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="RG_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="RG_free_work_ratio" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="RG_work" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_disordered_residues" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_sum_hydrogen" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="occupancy_sum_non_hydrogen" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_Luzzati_d_res_high_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
<xsd:attribute name="pdbx_refine_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_funct_minimizedType

Super-types: None
Sub-types: None
Name refine_funct_minimizedType
Abstract no
Documentation Data items in the REFINE_FUNCT_MINIMIZED category record details about the individual terms of the function minimized during refinement. Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. <VRPTx:refine_funct_minimizedCategory> <VRPTx:refine_funct_minimized pdbx_refine_id="X-RAY DIFFRACTION" type="sum(W*Delta(Amplitude)^2"> <VRPTx:number_terms>3009</VRPTx:number_terms> <VRPTx:residual>1621.3</VRPTx:residual> </VRPTx:refine_funct_minimized> <VRPTx:refine_funct_minimized pdbx_refine_id="X-RAY DIFFRACTION" type="sum(W*Delta(Plane+Rigid)^2"> <VRPTx:number_terms>85</VRPTx:number_terms> <VRPTx:residual>56.68</VRPTx:residual> </VRPTx:refine_funct_minimized> <VRPTx:refine_funct_minimized pdbx_refine_id="X-RAY DIFFRACTION" type="sum(W*Delta(Distance)^2"> <VRPTx:number_terms>1219</VRPTx:number_terms> <VRPTx:residual>163.59</VRPTx:residual> </VRPTx:refine_funct_minimized> <VRPTx:refine_funct_minimized pdbx_refine_id="X-RAY DIFFRACTION" type="sum(W*Delta(U-tempfactors)^2"> <VRPTx:number_terms>1192</VRPTx:number_terms> <VRPTx:residual>69.338</VRPTx:residual> </VRPTx:refine_funct_minimized> </VRPTx:refine_funct_minimizedCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_funct_minimized.html.
XML Instance Representation
<...>
<VRPTx:refine_funct_minimized
pdbx_refine_id=" xsd:string [1]"
type=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:number_terms> xsd:int (value >= 0) </VRPTx:number_terms> [0..1]
<VRPTx:residual> xsd:decimal (value >= 0.0) </VRPTx:residual> [0..1]
<VRPTx:weight> xsd:decimal </VRPTx:weight> [0..1]
End All
</VRPTx:refine_funct_minimized>
</...>
Schema Component Representation
<xsd:complexType name="refine_funct_minimizedType">
<xsd:sequence>
<xsd:element name="refine_funct_minimized" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="number_terms" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="residual" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="weight" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="pdbx_refine_id" type=" xsd:string " use="required"/>
<xsd:attribute name="type" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_histType

Super-types: None
Sub-types: None
Name refine_histType
Abstract no
Documentation Data items in the REFINE_HIST category record details about the steps during the refinement of the structure. These data items are not meant to be as thorough a description of the refinement as is provided for the final model in other categories; rather, these data items provide a mechanism for sketching out the progress of the refinement, supported by a small set of representative statistics. Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. <VRPTx:refine_histCategory> <VRPTx:refine_hist cycle_id="C134" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:R_factor_R_free>.274</VRPTx:R_factor_R_free> <VRPTx:R_factor_R_work>.160</VRPTx:R_factor_R_work> <VRPTx:R_factor_all>.265</VRPTx:R_factor_all> <VRPTx:R_factor_obs>.195</VRPTx:R_factor_obs> <VRPTx:d_res_high>1.85</VRPTx:d_res_high> <VRPTx:d_res_low>20.0</VRPTx:d_res_low> <VRPTx:details> Add majority of solvent molecules. B factors refined by group. Continued to remove misplaced water molecules.</VRPTx:details> <VRPTx:number_atoms_solvent>217</VRPTx:number_atoms_solvent> <VRPTx:number_atoms_total>808</VRPTx:number_atoms_total> <VRPTx:number_reflns_R_free>476</VRPTx:number_reflns_R_free> <VRPTx:number_reflns_R_work>4410</VRPTx:number_reflns_R_work> <VRPTx:number_reflns_all>6174</VRPTx:number_reflns_all> <VRPTx:number_reflns_obs>4886</VRPTx:number_reflns_obs> </VRPTx:refine_hist> </VRPTx:refine_histCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_hist.html.
XML Instance Representation
<...>
<VRPTx:refine_hist
cycle_id=" xsd:string [1]"
pdbx_refine_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_factor_R_free> xsd:decimal (value >= 0.0) </VRPTx:R_factor_R_free> [0..1]
<VRPTx:R_factor_R_work> xsd:decimal (value >= 0.0) </VRPTx:R_factor_R_work> [0..1]
<VRPTx:R_factor_all> xsd:decimal (value >= 0.0) </VRPTx:R_factor_all> [0..1]
<VRPTx:R_factor_obs> xsd:decimal (value >= 0.0) </VRPTx:R_factor_obs> [0..1]
<VRPTx:d_res_high> xsd:decimal (value >= 0.0) </VRPTx:d_res_high> [1]
<VRPTx:d_res_low> xsd:decimal (value >= 0.0) </VRPTx:d_res_low> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:number_atoms_solvent> xsd:int (value >= 0) </VRPTx:number_atoms_solvent> [0..1]
<VRPTx:number_atoms_total> xsd:int (value >= 0) </VRPTx:number_atoms_total> [0..1]
<VRPTx:number_reflns_R_free> xsd:int (value >= 0) </VRPTx:number_reflns_R_free> [0..1]
<VRPTx:number_reflns_R_work> xsd:int (value >= 0) </VRPTx:number_reflns_R_work> [0..1]
<VRPTx:number_reflns_all> xsd:int (value >= 0) </VRPTx:number_reflns_all> [0..1]
<VRPTx:number_reflns_obs> xsd:int (value >= 0) </VRPTx:number_reflns_obs> [0..1]
<VRPTx:pdbx_B_iso_mean_ligand> xsd:decimal </VRPTx:pdbx_B_iso_mean_ligand> [0..1]
<VRPTx:pdbx_B_iso_mean_solvent> xsd:decimal </VRPTx:pdbx_B_iso_mean_solvent> [0..1]
<VRPTx:pdbx_number_atoms_carb> xsd:int </VRPTx:pdbx_number_atoms_carb> [0..1]
<VRPTx:pdbx_number_atoms_ligand> xsd:int </VRPTx:pdbx_number_atoms_ligand> [0..1]
<VRPTx:pdbx_number_atoms_lipid> xsd:int </VRPTx:pdbx_number_atoms_lipid> [0..1]
<VRPTx:pdbx_number_atoms_nucleic_acid> xsd:int </VRPTx:pdbx_number_atoms_nucleic_acid> [0..1]
<VRPTx:pdbx_number_atoms_protein> xsd:int </VRPTx:pdbx_number_atoms_protein> [0..1]
<VRPTx:pdbx_number_residues_total> xsd:int </VRPTx:pdbx_number_residues_total> [0..1]
<VRPTx:pdbx_pseudo_atom_details> xsd:string </VRPTx:pdbx_pseudo_atom_details> [0..1]
End All
</VRPTx:refine_hist>
</...>
Schema Component Representation
<xsd:complexType name="refine_histType">
<xsd:sequence>
<xsd:element name="refine_hist" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_factor_R_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_R_work" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_high" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_low" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_atoms_solvent" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_atoms_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_reflns_R_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_reflns_R_work" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_reflns_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_reflns_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_B_iso_mean_ligand" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_B_iso_mean_solvent" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_atoms_carb" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_atoms_ligand" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_atoms_lipid" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_atoms_nucleic_acid" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_atoms_protein" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_residues_total" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_pseudo_atom_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="cycle_id" type=" xsd:string " use="required"/>
<xsd:attribute name="pdbx_refine_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_ls_classType

Super-types: None
Sub-types: None
Name refine_ls_classType
Abstract no
Documentation Data items in the REFINE_LS_CLASS category record details about the reflections used for the structure refinement for each reflection class separately. Example 1 - data for a modulated structure from van Smaalen [J. Phys. Condens. Matter (1991), 3, 1247-1263]. <VRPTx:refine_ls_classCategory> <VRPTx:refine_ls_class code="Main"> <VRPTx:R_factor_gt>0.057</VRPTx:R_factor_gt> </VRPTx:refine_ls_class> <VRPTx:refine_ls_class code="Com"> <VRPTx:R_factor_gt>0.074</VRPTx:R_factor_gt> </VRPTx:refine_ls_class> <VRPTx:refine_ls_class code="NbRefls"> <VRPTx:R_factor_gt>0.064</VRPTx:R_factor_gt> </VRPTx:refine_ls_class> <VRPTx:refine_ls_class code="LaRefls"> <VRPTx:R_factor_gt>0.046</VRPTx:R_factor_gt> </VRPTx:refine_ls_class> <VRPTx:refine_ls_class code="Sat1"> <VRPTx:R_factor_gt>0.112</VRPTx:R_factor_gt> </VRPTx:refine_ls_class> <VRPTx:refine_ls_class code="Sat2"> <VRPTx:R_factor_gt>0.177</VRPTx:R_factor_gt> </VRPTx:refine_ls_class> </VRPTx:refine_ls_classCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_ls_class.html.
XML Instance Representation
<...>
<VRPTx:refine_ls_class
code=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_Fsqd_factor> xsd:decimal (value >= 0.0) </VRPTx:R_Fsqd_factor> [0..1]
<VRPTx:R_I_factor> xsd:decimal (value >= 0.0) </VRPTx:R_I_factor> [0..1]
<VRPTx:R_factor_all> xsd:decimal (value >= 0.0) </VRPTx:R_factor_all> [0..1]
<VRPTx:R_factor_gt> xsd:decimal (value >= 0.0) </VRPTx:R_factor_gt> [0..1]
<VRPTx:d_res_high> xsd:decimal (value >= 0.0) </VRPTx:d_res_high> [0..1]
<VRPTx:d_res_low> xsd:decimal (value >= 0.0) </VRPTx:d_res_low> [0..1]
<VRPTx:wR_factor_all> xsd:decimal (value >= 0.0) </VRPTx:wR_factor_all> [0..1]
End All
</VRPTx:refine_ls_class>
</...>
Schema Component Representation
<xsd:complexType name="refine_ls_classType">
<xsd:sequence>
<xsd:element name="refine_ls_class" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_Fsqd_factor" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_I_factor" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_high" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wR_factor_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="code" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_ls_restrType

Super-types: None
Sub-types: None
Name refine_ls_restrType
Abstract no
Documentation Data items in the REFINE_LS_RESTR category record details about the restraints applied to various classes of parameters during the least-squares refinement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:refine_ls_restrCategory> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="bond_d"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>0.018</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.020</VRPTx:dev_ideal_target> <VRPTx:number>1654</VRPTx:number> <VRPTx:rejects>22</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="angle_d"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>0.038</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.030</VRPTx:dev_ideal_target> <VRPTx:number>2246</VRPTx:number> <VRPTx:rejects>139</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="planar_d"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>0.043</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.040</VRPTx:dev_ideal_target> <VRPTx:number>498</VRPTx:number> <VRPTx:rejects>21</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="planar"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>0.015</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.020</VRPTx:dev_ideal_target> <VRPTx:number>270</VRPTx:number> <VRPTx:rejects>1</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="chiral"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>0.177</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.150</VRPTx:dev_ideal_target> <VRPTx:number>278</VRPTx:number> <VRPTx:rejects>2</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="singtor_nbd"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>0.216</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.500</VRPTx:dev_ideal_target> <VRPTx:number>582</VRPTx:number> <VRPTx:rejects>0</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="multtor_nbd"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>0.207</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.500</VRPTx:dev_ideal_target> <VRPTx:number>419</VRPTx:number> <VRPTx:rejects>0</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="xyhbond_nbd"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>0.245</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.500</VRPTx:dev_ideal_target> <VRPTx:number>149</VRPTx:number> <VRPTx:rejects>0</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="planar_tor"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>2.6</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>3.0</VRPTx:dev_ideal_target> <VRPTx:number>203</VRPTx:number> <VRPTx:rejects>9</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="staggered_tor"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>17.4</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>15.0</VRPTx:dev_ideal_target> <VRPTx:number>298</VRPTx:number> <VRPTx:rejects>31</VRPTx:rejects> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr pdbx_refine_id="X-RAY DIFFRACTION" type="orthonormal_tor"> <VRPTx:criterion>&gt; 2\s</VRPTx:criterion> <VRPTx:dev_ideal>18.1</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>20.0</VRPTx:dev_ideal_target> <VRPTx:number>12</VRPTx:number> <VRPTx:rejects>1</VRPTx:rejects> </VRPTx:refine_ls_restr> </VRPTx:refine_ls_restrCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_ls_restr.html.
XML Instance Representation
<...>
<VRPTx:refine_ls_restr
pdbx_refine_id=" xsd:string [1]"
type=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:criterion> xsd:string </VRPTx:criterion> [0..1]
<VRPTx:dev_ideal> xsd:decimal (value >= 0.0) </VRPTx:dev_ideal> [0..1]
<VRPTx:dev_ideal_target> xsd:decimal (value >= 0.0) </VRPTx:dev_ideal_target> [0..1]
<VRPTx:number> xsd:int (value >= 0) </VRPTx:number> [0..1]
<VRPTx:pdbx_restraint_function> xsd:string </VRPTx:pdbx_restraint_function> [0..1]
<VRPTx:rejects> xsd:int (value >= 0) </VRPTx:rejects> [0..1]
<VRPTx:weight> xsd:decimal </VRPTx:weight> [0..1]
End All
</VRPTx:refine_ls_restr>
</...>
Schema Component Representation
<xsd:complexType name="refine_ls_restrType">
<xsd:sequence>
<xsd:element name="refine_ls_restr" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="criterion" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="dev_ideal" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="dev_ideal_target" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_restraint_function" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rejects" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="weight" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="pdbx_refine_id" type=" xsd:string " use="required"/>
<xsd:attribute name="type" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_ls_restr_ncsType

Super-types: None
Sub-types: None
Name refine_ls_restr_ncsType
Abstract no
Documentation Data items in the REFINE_LS_RESTR_NCS category record details about the restraints applied to atom positions in domains related by noncrystallographic symmetry during least-squares refinement, and also about the deviation of the restrained atomic parameters at the end of the refinement. It is expected that these values will only be reported once for each set of restrained domains. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <VRPTx:refine_ls_restr_ncsCategory> <VRPTx:refine_ls_restr_ncs pdbx_ordinal="1"> <VRPTx:dom_id>d2</VRPTx:dom_id> <VRPTx:ncs_model_details> NCS restraint for pseudo-twofold symmetry between domains d1 and d2. Position weight coefficient given in Kcal/(mol \&#37;A^2^) and isotropic B weight coefficient given in \&#37;A^2^.</VRPTx:ncs_model_details> <VRPTx:pdbx_asym_id>A</VRPTx:pdbx_asym_id> <VRPTx:pdbx_ens_id>1</VRPTx:pdbx_ens_id> <VRPTx:pdbx_refine_id>X-RAY DIFFRACTION</VRPTx:pdbx_refine_id> <VRPTx:pdbx_type>medium positional</VRPTx:pdbx_type> <VRPTx:rms_dev_B_iso>0.16</VRPTx:rms_dev_B_iso> <VRPTx:rms_dev_position>0.09</VRPTx:rms_dev_position> <VRPTx:weight_B_iso>2.0</VRPTx:weight_B_iso> <VRPTx:weight_position>300.0</VRPTx:weight_position> </VRPTx:refine_ls_restr_ncs> </VRPTx:refine_ls_restr_ncsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_ls_restr_ncs.html.
XML Instance Representation
<...>
<VRPTx:refine_ls_restr_ncs
pdbx_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:dom_id> xsd:string </VRPTx:dom_id> [1]
<VRPTx:ncs_model_details> xsd:string </VRPTx:ncs_model_details> [0..1]
<VRPTx:pdbx_asym_id> xsd:string </VRPTx:pdbx_asym_id> [0..1]
<VRPTx:pdbx_auth_asym_id> xsd:string </VRPTx:pdbx_auth_asym_id> [1]
<VRPTx:pdbx_ens_id> xsd:string </VRPTx:pdbx_ens_id> [1]
<VRPTx:pdbx_number> xsd:int </VRPTx:pdbx_number> [0..1]
<VRPTx:pdbx_refine_id> xsd:string </VRPTx:pdbx_refine_id> [1]
<VRPTx:pdbx_rms> xsd:decimal </VRPTx:pdbx_rms> [0..1]
<VRPTx:pdbx_type> xsd:string </VRPTx:pdbx_type> [1]
<VRPTx:pdbx_weight> xsd:decimal </VRPTx:pdbx_weight> [0..1]
<VRPTx:rms_dev_B_iso> xsd:decimal (value >= 0.0) </VRPTx:rms_dev_B_iso> [0..1]
<VRPTx:rms_dev_position> xsd:decimal (value >= 0.0) </VRPTx:rms_dev_position> [0..1]
<VRPTx:weight_B_iso> xsd:decimal </VRPTx:weight_B_iso> [0..1]
<VRPTx:weight_position> xsd:decimal </VRPTx:weight_position> [0..1]
End All
</VRPTx:refine_ls_restr_ncs>
</...>
Schema Component Representation
<xsd:complexType name="refine_ls_restr_ncsType">
<xsd:sequence>
<xsd:element name="refine_ls_restr_ncs" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="dom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ncs_model_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ens_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdbx_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_refine_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdbx_rms" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_type" type=" xsd:string " minOccurs="1" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_weight" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rms_dev_B_iso" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="rms_dev_position" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="weight_B_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="weight_position" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="pdbx_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_ls_restr_typeType

Super-types: None
Sub-types: None
Name refine_ls_restr_typeType
Abstract no
Documentation Data items in the REFINE_LS_RESTR_TYPE category record details about the restraint types used in the least-squares refinement. Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. <VRPTx:refine_ls_restrCategory> <VRPTx:refine_ls_restr type="RESTRAIN_Distances &lt; 2.12"> <VRPTx:dev_ideal>0.005</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.022</VRPTx:dev_ideal_target> <VRPTx:number>509</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_Distances 2.12 &lt; D &lt; 2.625"> <VRPTx:dev_ideal>0.016</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.037</VRPTx:dev_ideal_target> <VRPTx:number>671</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_Distances &gt; 2.625"> <VRPTx:dev_ideal>0.034</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.043</VRPTx:dev_ideal_target> <VRPTx:number>39</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_Peptide Planes"> <VRPTx:dev_ideal>0.002</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.010</VRPTx:dev_ideal_target> <VRPTx:number>59</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_Ring and other planes"> <VRPTx:dev_ideal>0.014</VRPTx:dev_ideal> <VRPTx:dev_ideal_target>0.010</VRPTx:dev_ideal_target> <VRPTx:number>26</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4"> <VRPTx:dev_ideal>0.106</VRPTx:dev_ideal> <VRPTx:dev_ideal_target xsi:nil="true" /> <VRPTx:number>212</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6"> <VRPTx:dev_ideal>0.101</VRPTx:dev_ideal> <VRPTx:dev_ideal_target xsi:nil="true" /> <VRPTx:number>288</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0"> <VRPTx:dev_ideal>0.077</VRPTx:dev_ideal> <VRPTx:dev_ideal_target xsi:nil="true" /> <VRPTx:number>6</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2"> <VRPTx:dev_ideal>0.114</VRPTx:dev_ideal> <VRPTx:dev_ideal_target xsi:nil="true" /> <VRPTx:number>10</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4"> <VRPTx:dev_ideal>0.119</VRPTx:dev_ideal> <VRPTx:dev_ideal_target xsi:nil="true" /> <VRPTx:number>215</VRPTx:number> </VRPTx:refine_ls_restr> <VRPTx:refine_ls_restr type="RESTRAIN_rms diffs for Uiso atoms at dist &gt;2.4"> <VRPTx:dev_ideal>0.106</VRPTx:dev_ideal> <VRPTx:dev_ideal_target xsi:nil="true" /> <VRPTx:number>461</VRPTx:number> </VRPTx:refine_ls_restr> </VRPTx:refine_ls_restrCategory> <VRPTx:refine_ls_restr_typeCategory> <VRPTx:refine_ls_restr_type type="RESTRAIN_Distances &lt; 2.12"> <VRPTx:distance_cutoff_high>2.12</VRPTx:distance_cutoff_high> <VRPTx:distance_cutoff_low xsi:nil="true" /> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_Distances 2.12 &lt; D &lt; 2.625"> <VRPTx:distance_cutoff_high>2.625</VRPTx:distance_cutoff_high> <VRPTx:distance_cutoff_low>2.12</VRPTx:distance_cutoff_low> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_Distances &gt; 2.625"> <VRPTx:distance_cutoff_high xsi:nil="true" /> <VRPTx:distance_cutoff_low>2.625</VRPTx:distance_cutoff_low> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_Peptide Planes"> <VRPTx:distance_cutoff_high xsi:nil="true" /> <VRPTx:distance_cutoff_low xsi:nil="true" /> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_Ring and other planes"> <VRPTx:distance_cutoff_high xsi:nil="true" /> <VRPTx:distance_cutoff_low xsi:nil="true" /> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4"> <VRPTx:distance_cutoff_high>1.4</VRPTx:distance_cutoff_high> <VRPTx:distance_cutoff_low>1.2</VRPTx:distance_cutoff_low> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6"> <VRPTx:distance_cutoff_high>1.6</VRPTx:distance_cutoff_high> <VRPTx:distance_cutoff_low>1.4</VRPTx:distance_cutoff_low> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0"> <VRPTx:distance_cutoff_high>2.0</VRPTx:distance_cutoff_high> <VRPTx:distance_cutoff_low>1.8</VRPTx:distance_cutoff_low> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2"> <VRPTx:distance_cutoff_high>2.2</VRPTx:distance_cutoff_high> <VRPTx:distance_cutoff_low>2.0</VRPTx:distance_cutoff_low> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4"> <VRPTx:distance_cutoff_high>2.4</VRPTx:distance_cutoff_high> <VRPTx:distance_cutoff_low>2.2</VRPTx:distance_cutoff_low> </VRPTx:refine_ls_restr_type> <VRPTx:refine_ls_restr_type type="RESTRAIN_rms diffs for Uiso atoms at dist &gt;2.4"> <VRPTx:distance_cutoff_high xsi:nil="true" /> <VRPTx:distance_cutoff_low>2.4</VRPTx:distance_cutoff_low> </VRPTx:refine_ls_restr_type> </VRPTx:refine_ls_restr_typeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_ls_restr_type.html.
XML Instance Representation
<...>
<VRPTx:refine_ls_restr_type
type=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:distance_cutoff_high> xsd:decimal (value >= 0.0) </VRPTx:distance_cutoff_high> [0..1]
<VRPTx:distance_cutoff_low> xsd:decimal (value >= 0.0) </VRPTx:distance_cutoff_low> [0..1]
End All
</VRPTx:refine_ls_restr_type>
</...>
Schema Component Representation
<xsd:complexType name="refine_ls_restr_typeType">
<xsd:sequence>
<xsd:element name="refine_ls_restr_type" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="distance_cutoff_high" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="distance_cutoff_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="type" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_ls_shellType

Super-types: None
Sub-types: None
Name refine_ls_shellType
Abstract no
Documentation Data items in the REFINE_LS_SHELL category record details about the results of the least-squares refinement broken down into shells of resolution. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:refine_ls_shellCategory> <VRPTx:refine_ls_shell d_res_high="4.51" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:R_factor_obs>0.196</VRPTx:R_factor_obs> <VRPTx:d_res_low>8.00</VRPTx:d_res_low> <VRPTx:number_reflns_obs>1226</VRPTx:number_reflns_obs> </VRPTx:refine_ls_shell> <VRPTx:refine_ls_shell d_res_high="3.48" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:R_factor_obs>0.146</VRPTx:R_factor_obs> <VRPTx:d_res_low>4.51</VRPTx:d_res_low> <VRPTx:number_reflns_obs>1679</VRPTx:number_reflns_obs> </VRPTx:refine_ls_shell> <VRPTx:refine_ls_shell d_res_high="2.94" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:R_factor_obs>0.160</VRPTx:R_factor_obs> <VRPTx:d_res_low>3.48</VRPTx:d_res_low> <VRPTx:number_reflns_obs>2014</VRPTx:number_reflns_obs> </VRPTx:refine_ls_shell> <VRPTx:refine_ls_shell d_res_high="2.59" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:R_factor_obs>0.182</VRPTx:R_factor_obs> <VRPTx:d_res_low>2.94</VRPTx:d_res_low> <VRPTx:number_reflns_obs>2147</VRPTx:number_reflns_obs> </VRPTx:refine_ls_shell> <VRPTx:refine_ls_shell d_res_high="2.34" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:R_factor_obs>0.193</VRPTx:R_factor_obs> <VRPTx:d_res_low>2.59</VRPTx:d_res_low> <VRPTx:number_reflns_obs>2127</VRPTx:number_reflns_obs> </VRPTx:refine_ls_shell> <VRPTx:refine_ls_shell d_res_high="2.15" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:R_factor_obs>0.203</VRPTx:R_factor_obs> <VRPTx:d_res_low>2.34</VRPTx:d_res_low> <VRPTx:number_reflns_obs>2061</VRPTx:number_reflns_obs> </VRPTx:refine_ls_shell> <VRPTx:refine_ls_shell d_res_high="2.00" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:R_factor_obs>0.188</VRPTx:R_factor_obs> <VRPTx:d_res_low>2.15</VRPTx:d_res_low> <VRPTx:number_reflns_obs>1647</VRPTx:number_reflns_obs> </VRPTx:refine_ls_shell> </VRPTx:refine_ls_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_ls_shell.html.
XML Instance Representation
<...>
<VRPTx:refine_ls_shell
d_res_high=" xsd:decimal (value >= 0.0) [1]"
pdbx_refine_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_factor_R_free> xsd:decimal (value >= 0.0) </VRPTx:R_factor_R_free> [0..1]
<VRPTx:R_factor_R_free_error> xsd:decimal </VRPTx:R_factor_R_free_error> [0..1]
<VRPTx:R_factor_R_work> xsd:decimal (value >= 0.0) </VRPTx:R_factor_R_work> [0..1]
<VRPTx:R_factor_all> xsd:decimal (value >= 0.0) </VRPTx:R_factor_all> [0..1]
<VRPTx:R_factor_obs> xsd:decimal (value >= 0.0) </VRPTx:R_factor_obs> [0..1]
<VRPTx:d_res_low> xsd:decimal (value >= 0.0) </VRPTx:d_res_low> [0..1]
<VRPTx:number_reflns_R_free> xsd:int (value >= 0) </VRPTx:number_reflns_R_free> [0..1]
<VRPTx:number_reflns_R_work> xsd:int (value >= 0) </VRPTx:number_reflns_R_work> [0..1]
<VRPTx:number_reflns_all> xsd:int (value >= 0) </VRPTx:number_reflns_all> [0..1]
<VRPTx:number_reflns_obs> xsd:int (value >= 0) </VRPTx:number_reflns_obs> [0..1]
<VRPTx:pdbx_R_complete> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:pdbx_R_complete> [0..1]
<VRPTx:pdbx_fsc_free> xsd:decimal </VRPTx:pdbx_fsc_free> [0..1]
<VRPTx:pdbx_fsc_work> xsd:decimal </VRPTx:pdbx_fsc_work> [0..1]
<VRPTx:pdbx_phase_error> xsd:decimal </VRPTx:pdbx_phase_error> [0..1]
<VRPTx:pdbx_total_number_of_bins_used> xsd:int </VRPTx:pdbx_total_number_of_bins_used> [0..1]
<VRPTx:percent_reflns_R_free> xsd:decimal </VRPTx:percent_reflns_R_free> [0..1]
<VRPTx:percent_reflns_obs> xsd:decimal </VRPTx:percent_reflns_obs> [0..1]
<VRPTx:redundancy_reflns_all> xsd:decimal </VRPTx:redundancy_reflns_all> [0..1]
<VRPTx:redundancy_reflns_obs> xsd:decimal </VRPTx:redundancy_reflns_obs> [0..1]
<VRPTx:wR_factor_R_free> xsd:decimal (value >= 0.0) </VRPTx:wR_factor_R_free> [0..1]
<VRPTx:wR_factor_R_work> xsd:decimal (value >= 0.0) </VRPTx:wR_factor_R_work> [0..1]
<VRPTx:wR_factor_all> xsd:decimal (value >= 0.0) </VRPTx:wR_factor_all> [0..1]
<VRPTx:wR_factor_obs> xsd:decimal (value >= 0.0) </VRPTx:wR_factor_obs> [0..1]
End All
</VRPTx:refine_ls_shell>
</...>
Schema Component Representation
<xsd:complexType name="refine_ls_shellType">
<xsd:sequence>
<xsd:element name="refine_ls_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_factor_R_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_R_free_error" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="R_factor_R_work" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_reflns_R_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_reflns_R_work" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_reflns_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_reflns_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_R_complete" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_fsc_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fsc_work" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_phase_error" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_total_number_of_bins_used" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="percent_reflns_R_free" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="percent_reflns_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="redundancy_reflns_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="redundancy_reflns_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="wR_factor_R_free" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wR_factor_R_work" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wR_factor_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wR_factor_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="d_res_high" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
<xsd:attribute name="pdbx_refine_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refine_occupancyType

Super-types: None
Sub-types: None
Name refine_occupancyType
Abstract no
Documentation Data items in the REFINE_OCCUPANCY category record details about the treatment of atom occupancies during refinement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:refine_occupancyCategory> <VRPTx:refine_occupancy class="protein" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:details xsi:nil="true" /> <VRPTx:treatment>fix</VRPTx:treatment> <VRPTx:value>1.00</VRPTx:value> </VRPTx:refine_occupancy> <VRPTx:refine_occupancy class="solvent" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:details xsi:nil="true" /> <VRPTx:treatment>fix</VRPTx:treatment> <VRPTx:value>1.00</VRPTx:value> </VRPTx:refine_occupancy> <VRPTx:refine_occupancy class="inhibitor orientation 1" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:details xsi:nil="true" /> <VRPTx:treatment>fix</VRPTx:treatment> <VRPTx:value>0.65</VRPTx:value> </VRPTx:refine_occupancy> <VRPTx:refine_occupancy class="inhibitor orientation 2" pdbx_refine_id="X-RAY DIFFRACTION"> <VRPTx:details> The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation.</VRPTx:details> <VRPTx:treatment>fix</VRPTx:treatment> <VRPTx:value>0.35</VRPTx:value> </VRPTx:refine_occupancy> </VRPTx:refine_occupancyCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refine_occupancy.html.
XML Instance Representation
<...>
<VRPTx:refine_occupancy
class=" xsd:string [1]"
pdbx_refine_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:treatment> xsd:string (value comes from list: {'fix'|'ref'}) </VRPTx:treatment> [0..1]
<VRPTx:value> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:value> [0..1]
End All
</VRPTx:refine_occupancy>
</...>
Schema Component Representation
<xsd:complexType name="refine_occupancyType">
<xsd:sequence>
<xsd:element name="refine_occupancy" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="treatment" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="fix"/>
<xsd:enumeration value="ref"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="class" type=" xsd:string " use="required"/>
<xsd:attribute name="pdbx_refine_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
top

Complex Type: reflnType

Super-types: None
Sub-types: None
Name reflnType
Abstract no
Documentation Data items in the REFLN category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [Acta Cryst. (1993), C49, 1352-1354]. <VRPTx:reflnCategory> <VRPTx:refln index_h="2" index_k="0" index_l="0"> <VRPTx:F_squared_calc>85.57</VRPTx:F_squared_calc> <VRPTx:F_squared_meas>58.90</VRPTx:F_squared_meas> <VRPTx:F_squared_sigma>1.45</VRPTx:F_squared_sigma> <VRPTx:status>o</VRPTx:status> </VRPTx:refln> <VRPTx:refln index_h="3" index_k="0" index_l="0"> <VRPTx:F_squared_calc>15718.18</VRPTx:F_squared_calc> <VRPTx:F_squared_meas>15631.06</VRPTx:F_squared_meas> <VRPTx:F_squared_sigma>30.40</VRPTx:F_squared_sigma> <VRPTx:status>o</VRPTx:status> </VRPTx:refln> <VRPTx:refln index_h="4" index_k="0" index_l="0"> <VRPTx:F_squared_calc>55613.11</VRPTx:F_squared_calc> <VRPTx:F_squared_meas>49840.09</VRPTx:F_squared_meas> <VRPTx:F_squared_sigma>61.86</VRPTx:F_squared_sigma> <VRPTx:status>o</VRPTx:status> </VRPTx:refln> <VRPTx:refln index_h="5" index_k="0" index_l="0"> <VRPTx:F_squared_calc>246.85</VRPTx:F_squared_calc> <VRPTx:F_squared_meas>241.86</VRPTx:F_squared_meas> <VRPTx:F_squared_sigma>10.02</VRPTx:F_squared_sigma> <VRPTx:status>o</VRPTx:status> </VRPTx:refln> <VRPTx:refln index_h="6" index_k="0" index_l="0"> <VRPTx:F_squared_calc>82.16</VRPTx:F_squared_calc> <VRPTx:F_squared_meas>69.97</VRPTx:F_squared_meas> <VRPTx:F_squared_sigma>1.93</VRPTx:F_squared_sigma> <VRPTx:status>o</VRPTx:status> </VRPTx:refln> <VRPTx:refln index_h="7" index_k="0" index_l="0"> <VRPTx:F_squared_calc>1133.62</VRPTx:F_squared_calc> <VRPTx:F_squared_meas>947.79</VRPTx:F_squared_meas> <VRPTx:F_squared_sigma>11.78</VRPTx:F_squared_sigma> <VRPTx:status>o</VRPTx:status> </VRPTx:refln> <VRPTx:refln index_h="8" index_k="0" index_l="0"> <VRPTx:F_squared_calc>2558.04</VRPTx:F_squared_calc> <VRPTx:F_squared_meas>2453.33</VRPTx:F_squared_meas> <VRPTx:F_squared_sigma>20.44</VRPTx:F_squared_sigma> <VRPTx:status>o</VRPTx:status> </VRPTx:refln> <VRPTx:refln index_h="9" index_k="0" index_l="0"> <VRPTx:F_squared_calc>283.88</VRPTx:F_squared_calc> <VRPTx:F_squared_meas>393.66</VRPTx:F_squared_meas> <VRPTx:F_squared_sigma>7.79</VRPTx:F_squared_sigma> <VRPTx:status>o</VRPTx:status> </VRPTx:refln> <VRPTx:refln index_h="10" index_k="0" index_l="0"> <VRPTx:F_squared_calc>283.70</VRPTx:F_squared_calc> <VRPTx:F_squared_meas>171.98</VRPTx:F_squared_meas> <VRPTx:F_squared_sigma>4.26</VRPTx:F_squared_sigma> <VRPTx:status>o</VRPTx:status> </VRPTx:refln> </VRPTx:reflnCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refln.html.
XML Instance Representation
<...>
<VRPTx:refln
index_h=" xsd:int [1]"
index_k=" xsd:int [1]"
index_l=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:A_calc
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:A_calc>
<VRPTx:A_calc_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:A_calc_au>
<VRPTx:A_meas
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:A_meas>
<VRPTx:A_meas_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:A_meas_au>
<VRPTx:B_calc
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_calc>
<VRPTx:B_calc_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_calc_au>
<VRPTx:B_meas
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_meas>
<VRPTx:B_meas_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_meas_au>
<VRPTx:F_calc
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_calc>
<VRPTx:F_calc_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_calc_au>
<VRPTx:F_meas
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas>
<VRPTx:F_meas_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas_au>
<VRPTx:F_meas_sigma
units="electrons [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas_sigma>
<VRPTx:F_meas_sigma_au
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_meas_sigma_au>
<VRPTx:F_squared_calc
units="electrons_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_squared_calc>
<VRPTx:F_squared_meas
units="electrons_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_squared_meas>
<VRPTx:F_squared_sigma
units="electrons_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:F_squared_sigma>
<VRPTx:class_code> xsd:string </VRPTx:class_code> [0..1]
<VRPTx:crystal_id> xsd:string </VRPTx:crystal_id> [0..1]
<VRPTx:d_spacing> xsd:decimal (value >= 0.0) </VRPTx:d_spacing> [0..1]
<VRPTx:fom> xsd:decimal (value >= 0.0) </VRPTx:fom> [0..1]
<VRPTx:include_status> xsd:string (value comes from list: {'o'|'<'|'-'|'x'|'h'|'l'}) </VRPTx:include_status> [0..1]
<VRPTx:intensity_calc> xsd:decimal </VRPTx:intensity_calc> [0..1]
<VRPTx:intensity_meas> xsd:decimal </VRPTx:intensity_meas> [0..1]
<VRPTx:intensity_sigma> xsd:decimal </VRPTx:intensity_sigma> [0..1]
<VRPTx:mean_path_length_tbar> xsd:decimal (value >= 0.0) </VRPTx:mean_path_length_tbar> [0..1]
<VRPTx:pdbx_DELFWT> xsd:decimal </VRPTx:pdbx_DELFWT> [0..1]
<VRPTx:pdbx_DELPHWT> xsd:decimal </VRPTx:pdbx_DELPHWT> [0..1]
<VRPTx:pdbx_FWT> xsd:decimal </VRPTx:pdbx_FWT> [0..1]
<VRPTx:pdbx_F_calc_part_solvent
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_F_calc_part_solvent>
<VRPTx:pdbx_F_calc_with_solvent
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_F_calc_with_solvent>
<VRPTx:pdbx_F_minus> xsd:decimal </VRPTx:pdbx_F_minus> [0..1]
<VRPTx:pdbx_F_minus_sigma> xsd:decimal </VRPTx:pdbx_F_minus_sigma> [0..1]
<VRPTx:pdbx_F_plus> xsd:decimal </VRPTx:pdbx_F_plus> [0..1]
<VRPTx:pdbx_F_plus_sigma> xsd:decimal </VRPTx:pdbx_F_plus_sigma> [0..1]
<VRPTx:pdbx_HL_A_iso> xsd:decimal </VRPTx:pdbx_HL_A_iso> [0..1]
<VRPTx:pdbx_HL_B_iso> xsd:decimal </VRPTx:pdbx_HL_B_iso> [0..1]
<VRPTx:pdbx_HL_C_iso> xsd:decimal </VRPTx:pdbx_HL_C_iso> [0..1]
<VRPTx:pdbx_HL_D_iso> xsd:decimal </VRPTx:pdbx_HL_D_iso> [0..1]
<VRPTx:pdbx_I_minus> xsd:decimal </VRPTx:pdbx_I_minus> [0..1]
<VRPTx:pdbx_I_minus_sigma> xsd:decimal </VRPTx:pdbx_I_minus_sigma> [0..1]
<VRPTx:pdbx_I_plus> xsd:decimal </VRPTx:pdbx_I_plus> [0..1]
<VRPTx:pdbx_I_plus_sigma> xsd:decimal </VRPTx:pdbx_I_plus_sigma> [0..1]
<VRPTx:pdbx_PHWT> xsd:decimal </VRPTx:pdbx_PHWT> [0..1]
<VRPTx:pdbx_anom_difference> xsd:decimal </VRPTx:pdbx_anom_difference> [0..1]
<VRPTx:pdbx_anom_difference_sigma> xsd:decimal </VRPTx:pdbx_anom_difference_sigma> [0..1]
<VRPTx:pdbx_diffrn_id> xsd:string </VRPTx:pdbx_diffrn_id> [0..1]
<VRPTx:pdbx_fiber_F_meas_au> xsd:decimal </VRPTx:pdbx_fiber_F_meas_au> [0..1]
<VRPTx:pdbx_fiber_coordinate> xsd:decimal </VRPTx:pdbx_fiber_coordinate> [0..1]
<VRPTx:pdbx_fiber_layer> xsd:int </VRPTx:pdbx_fiber_layer> [0..1]
<VRPTx:pdbx_phase_calc_part_solvent
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_phase_calc_part_solvent>
<VRPTx:pdbx_phase_calc_with_solvent
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_phase_calc_with_solvent>
<VRPTx:pdbx_r_free_flag> xsd:int </VRPTx:pdbx_r_free_flag> [0..1]
<VRPTx:pdbx_signal> xsd:decimal </VRPTx:pdbx_signal> [0..1]
<VRPTx:pdbx_signal_status> xsd:string (value comes from list: {'m'|'o'|'u'}) </VRPTx:pdbx_signal_status> [0..1]
<VRPTx:phase_calc
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:phase_calc>
<VRPTx:phase_meas
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:phase_meas>
<VRPTx:refinement_status> xsd:string (value comes from list: {'incl'|'excl'|'extn'}) </VRPTx:refinement_status> [0..1]
<VRPTx:scale_group_code> xsd:string </VRPTx:scale_group_code> [0..1]
<VRPTx:sint_over_lambda> xsd:decimal (value >= 0.0) </VRPTx:sint_over_lambda> [0..1]
<VRPTx:status> xsd:string (value comes from list: {'o'|'<'|'-'|'x'|'h'|'l'|'f'}) </VRPTx:status> [0..1]
<VRPTx:symmetry_epsilon> xsd:int (1 <= value <= 48) </VRPTx:symmetry_epsilon> [0..1]
<VRPTx:symmetry_multiplicity> xsd:int (1 <= value <= 48) </VRPTx:symmetry_multiplicity> [0..1]
<VRPTx:wavelength> xsd:decimal (value >= 0.0) </VRPTx:wavelength> [0..1]
<VRPTx:wavelength_id> xsd:string </VRPTx:wavelength_id> [0..1]
End All
</VRPTx:refln>
</...>
Schema Component Representation
<xsd:complexType name="reflnType">
<xsd:sequence>
<xsd:element name="refln" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="A_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="A_calc_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="A_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="A_meas_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="B_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="B_calc_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="B_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="B_meas_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_calc_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas_sigma" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_meas_sigma_au" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_squared_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_squared_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="F_squared_sigma" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="electrons_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="class_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="crystal_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="d_spacing" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="fom" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="include_status" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="o"/>
<xsd:enumeration value="<"/>
<xsd:enumeration value="-"/>
<xsd:enumeration value="x"/>
<xsd:enumeration value="h"/>
<xsd:enumeration value="l"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="intensity_calc" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="intensity_meas" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="intensity_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_path_length_tbar" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_DELFWT" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_DELPHWT" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_FWT" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_F_calc_part_solvent" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_F_calc_with_solvent" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_F_minus" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_F_minus_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_F_plus" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_F_plus_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_HL_A_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_HL_B_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_HL_C_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_HL_D_iso" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_I_minus" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_I_minus_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_I_plus" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_I_plus_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_PHWT" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_anom_difference" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_anom_difference_sigma" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_diffrn_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fiber_F_meas_au" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fiber_coordinate" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_fiber_layer" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_phase_calc_part_solvent" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_phase_calc_with_solvent" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_r_free_flag" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_signal" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_signal_status" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="m"/>
<xsd:enumeration value="o"/>
<xsd:enumeration value="u"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="phase_calc" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="phase_meas" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="refinement_status" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="incl"/>
<xsd:enumeration value="excl"/>
<xsd:enumeration value="extn"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="scale_group_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sint_over_lambda" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="status" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="o"/>
<xsd:enumeration value="<"/>
<xsd:enumeration value="-"/>
<xsd:enumeration value="x"/>
<xsd:enumeration value="h"/>
<xsd:enumeration value="l"/>
<xsd:enumeration value="f"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="symmetry_epsilon" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
<xsd:maxInclusive value="48"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="symmetry_multiplicity" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
<xsd:maxInclusive value="48"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wavelength" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wavelength_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="index_h" type=" xsd:int " use="required"/>
<xsd:attribute name="index_k" type=" xsd:int " use="required"/>
<xsd:attribute name="index_l" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: refln_sys_absType

Super-types: None
Sub-types: None
Name refln_sys_absType
Abstract no
Documentation Data items in the REFLN_SYS_ABS category record details about the reflection data that should be systematically absent, given the designated space group. Example 1 - hypothetical example. <VRPTx:refln_sys_absCategory> <VRPTx:refln_sys_abs index_h="0" index_k="3" index_l="0"> <VRPTx:I>28.32</VRPTx:I> <VRPTx:I_over_sigmaI>1.23</VRPTx:I_over_sigmaI> <VRPTx:sigmaI>22.95</VRPTx:sigmaI> </VRPTx:refln_sys_abs> <VRPTx:refln_sys_abs index_h="0" index_k="5" index_l="0"> <VRPTx:I>14.11</VRPTx:I> <VRPTx:I_over_sigmaI>0.86</VRPTx:I_over_sigmaI> <VRPTx:sigmaI>16.38</VRPTx:sigmaI> </VRPTx:refln_sys_abs> <VRPTx:refln_sys_abs index_h="0" index_k="7" index_l="0"> <VRPTx:I>114.81</VRPTx:I> <VRPTx:I_over_sigmaI>5.67</VRPTx:I_over_sigmaI> <VRPTx:sigmaI>20.22</VRPTx:sigmaI> </VRPTx:refln_sys_abs> <VRPTx:refln_sys_abs index_h="0" index_k="9" index_l="0"> <VRPTx:I>32.99</VRPTx:I> <VRPTx:I_over_sigmaI>1.35</VRPTx:I_over_sigmaI> <VRPTx:sigmaI>24.51</VRPTx:sigmaI> </VRPTx:refln_sys_abs> </VRPTx:refln_sys_absCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/refln_sys_abs.html.
XML Instance Representation
<...>
<VRPTx:refln_sys_abs
index_h=" xsd:int [1]"
index_k=" xsd:int [1]"
index_l=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:I
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:I>
<VRPTx:I_over_sigmaI> xsd:decimal </VRPTx:I_over_sigmaI> [0..1]
<VRPTx:sigmaI
units="arbitrary [0..1]"> [0..1]
xsd:decimal
</VRPTx:sigmaI>
End All
</VRPTx:refln_sys_abs>
</...>
Schema Component Representation
<xsd:complexType name="refln_sys_absType">
<xsd:sequence>
<xsd:element name="refln_sys_abs" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="I" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="I_over_sigmaI" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sigmaI" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="arbitrary" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="index_h" type=" xsd:int " use="required"/>
<xsd:attribute name="index_k" type=" xsd:int " use="required"/>
<xsd:attribute name="index_l" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: reflnsType

Super-types: None
Sub-types: None
Name reflnsType
Abstract no
Documentation Data items in the REFLNS category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:reflnsCategory> <VRPTx:reflns pdbx_ordinal="1"> <VRPTx:d_resolution_high>2.00</VRPTx:d_resolution_high> <VRPTx:d_resolution_low>8.00</VRPTx:d_resolution_low> <VRPTx:data_reduction_details> Merging and scaling based on only those reflections with I &gt; \s(I).</VRPTx:data_reduction_details> <VRPTx:data_reduction_method> Xengen program scalei. Anomalous pairs were merged. Scaling proceeded in several passes, beginning with 1-parameter fit and ending with 3-parameter fit.</VRPTx:data_reduction_method> <VRPTx:details>none</VRPTx:details> <VRPTx:entry_id>5HVP</VRPTx:entry_id> <VRPTx:limit_h_max>22</VRPTx:limit_h_max> <VRPTx:limit_h_min>0</VRPTx:limit_h_min> <VRPTx:limit_k_max>46</VRPTx:limit_k_max> <VRPTx:limit_k_min>0</VRPTx:limit_k_min> <VRPTx:limit_l_max>57</VRPTx:limit_l_max> <VRPTx:limit_l_min>0</VRPTx:limit_l_min> <VRPTx:number_obs>7228</VRPTx:number_obs> <VRPTx:observed_criterion>&gt; 1 \s(I)</VRPTx:observed_criterion> <VRPTx:pdbx_diffrn_id>1</VRPTx:pdbx_diffrn_id> </VRPTx:reflns> </VRPTx:reflnsCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <VRPTx:reflnsCategory> <VRPTx:reflns pdbx_ordinal="1"> <VRPTx:d_resolution_high>0.8733</VRPTx:d_resolution_high> <VRPTx:d_resolution_low>11.9202</VRPTx:d_resolution_low> <VRPTx:entry_id>1TOZ</VRPTx:entry_id> <VRPTx:limit_h_max>6</VRPTx:limit_h_max> <VRPTx:limit_h_min>0</VRPTx:limit_h_min> <VRPTx:limit_k_max>17</VRPTx:limit_k_max> <VRPTx:limit_k_min>0</VRPTx:limit_k_min> <VRPTx:limit_l_max>22</VRPTx:limit_l_max> <VRPTx:limit_l_min>0</VRPTx:limit_l_min> <VRPTx:number_all>1592</VRPTx:number_all> <VRPTx:number_obs>1408</VRPTx:number_obs> <VRPTx:observed_criterion>F_&gt;_6.0_\s(F)</VRPTx:observed_criterion> <VRPTx:pdbx_diffrn_id>1</VRPTx:pdbx_diffrn_id> </VRPTx:reflns> </VRPTx:reflnsCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/reflns.html.
XML Instance Representation
<...>
<VRPTx:reflns
pdbx_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:B_iso_Wilson_estimate
units="angstroms_squared [0..1]"> [0..1]
xsd:decimal
</VRPTx:B_iso_Wilson_estimate>
<VRPTx:Friedel_coverage> xsd:decimal (0.0 <= value <= 1.0) </VRPTx:Friedel_coverage> [0..1]
<VRPTx:R_free_details> xsd:string </VRPTx:R_free_details> [0..1]
<VRPTx:Rmerge_F_all> xsd:decimal (value >= 0.0) </VRPTx:Rmerge_F_all> [0..1]
<VRPTx:Rmerge_F_obs> xsd:decimal (value >= 0.0) </VRPTx:Rmerge_F_obs> [0..1]
<VRPTx:d_resolution_high> xsd:decimal (value >= 0.0) </VRPTx:d_resolution_high> [0..1]
<VRPTx:d_resolution_low> xsd:decimal (value >= 0.0) </VRPTx:d_resolution_low> [0..1]
<VRPTx:data_reduction_details> xsd:string </VRPTx:data_reduction_details> [0..1]
<VRPTx:data_reduction_method> xsd:string </VRPTx:data_reduction_method> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:entry_id> xsd:string </VRPTx:entry_id> [1]
<VRPTx:limit_h_max> xsd:int </VRPTx:limit_h_max> [0..1]
<VRPTx:limit_h_min> xsd:int </VRPTx:limit_h_min> [0..1]
<VRPTx:limit_k_max> xsd:int </VRPTx:limit_k_max> [0..1]
<VRPTx:limit_k_min> xsd:int </VRPTx:limit_k_min> [0..1]
<VRPTx:limit_l_max> xsd:int </VRPTx:limit_l_max> [0..1]
<VRPTx:limit_l_min> xsd:int </VRPTx:limit_l_min> [0..1]
<VRPTx:number_all> xsd:int (value >= 0) </VRPTx:number_all> [0..1]
<VRPTx:number_gt> xsd:int (value >= 0) </VRPTx:number_gt> [0..1]
<VRPTx:number_obs> xsd:int (value >= 0) </VRPTx:number_obs> [0..1]
<VRPTx:observed_criterion> xsd:string </VRPTx:observed_criterion> [0..1]
<VRPTx:observed_criterion_F_max> xsd:decimal </VRPTx:observed_criterion_F_max> [0..1]
<VRPTx:observed_criterion_F_min> xsd:decimal </VRPTx:observed_criterion_F_min> [0..1]
<VRPTx:observed_criterion_I_max> xsd:decimal </VRPTx:observed_criterion_I_max> [0..1]
<VRPTx:observed_criterion_I_min> xsd:decimal </VRPTx:observed_criterion_I_min> [0..1]
<VRPTx:observed_criterion_sigma_F> xsd:decimal </VRPTx:observed_criterion_sigma_F> [0..1]
<VRPTx:observed_criterion_sigma_I> xsd:decimal </VRPTx:observed_criterion_sigma_I> [0..1]
<VRPTx:pdbx_CC_half> xsd:decimal (0 <= value <= 1) </VRPTx:pdbx_CC_half> [0..1]
<VRPTx:pdbx_CC_half_anomalous> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_CC_half_anomalous> [0..1]
<VRPTx:pdbx_CC_star> xsd:decimal (0 <= value <= 1) </VRPTx:pdbx_CC_star> [0..1]
<VRPTx:pdbx_R_split> xsd:decimal (0 <= value <= 2) </VRPTx:pdbx_R_split> [0..1]
<VRPTx:pdbx_Rmerge_I_all> xsd:decimal </VRPTx:pdbx_Rmerge_I_all> [0..1]
<VRPTx:pdbx_Rmerge_I_obs> xsd:decimal (0.0 <= value <= 10.0) </VRPTx:pdbx_Rmerge_I_obs> [0..1]
<VRPTx:pdbx_Rpim_I_all> xsd:decimal (value >= 0.0) </VRPTx:pdbx_Rpim_I_all> [0..1]
<VRPTx:pdbx_Rrim_I_all> xsd:decimal (0.0 <= value <= 5.0) </VRPTx:pdbx_Rrim_I_all> [0..1]
<VRPTx:pdbx_Rsym_value> xsd:decimal </VRPTx:pdbx_Rsym_value> [0..1]
<VRPTx:pdbx_absDiff_over_sigma_anomalous> xsd:decimal (value >= 0.0) </VRPTx:pdbx_absDiff_over_sigma_anomalous> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvalue_1> xsd:decimal (value >= 0.0) </VRPTx:pdbx_aniso_B_tensor_eigenvalue_1> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvalue_2> xsd:decimal (value >= 0.0) </VRPTx:pdbx_aniso_B_tensor_eigenvalue_2> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvalue_3> xsd:decimal (value >= 0.0) </VRPTx:pdbx_aniso_B_tensor_eigenvalue_3> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvector_1_ortho1> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_B_tensor_eigenvector_1_ortho1> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvector_1_ortho2> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_B_tensor_eigenvector_1_ortho2> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvector_1_ortho3> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_B_tensor_eigenvector_1_ortho3> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvector_2_ortho1> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_B_tensor_eigenvector_2_ortho1> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvector_2_ortho2> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_B_tensor_eigenvector_2_ortho2> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvector_2_ortho3> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_B_tensor_eigenvector_2_ortho3> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvector_3_ortho1> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_B_tensor_eigenvector_3_ortho1> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvector_3_ortho2> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_B_tensor_eigenvector_3_ortho2> [0..1]
<VRPTx:pdbx_aniso_B_tensor_eigenvector_3_ortho3> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_B_tensor_eigenvector_3_ortho3> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_1> xsd:decimal (value >= 0.0) </VRPTx:pdbx_aniso_diffraction_limit_1> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_2> xsd:decimal (value >= 0.0) </VRPTx:pdbx_aniso_diffraction_limit_2> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_3> xsd:decimal (value >= 0.0) </VRPTx:pdbx_aniso_diffraction_limit_3> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_axis_1_ortho1> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_diffraction_limit_axis_1_ortho1> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_axis_1_ortho2> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_diffraction_limit_axis_1_ortho2> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_axis_1_ortho3> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_diffraction_limit_axis_1_ortho3> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_axis_2_ortho1> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_diffraction_limit_axis_2_ortho1> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_axis_2_ortho2> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_diffraction_limit_axis_2_ortho2> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_axis_2_ortho3> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_diffraction_limit_axis_2_ortho3> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_axis_3_ortho1> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_diffraction_limit_axis_3_ortho1> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_axis_3_ortho2> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_diffraction_limit_axis_3_ortho2> [0..1]
<VRPTx:pdbx_aniso_diffraction_limit_axis_3_ortho3> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_aniso_diffraction_limit_axis_3_ortho3> [0..1]
<VRPTx:pdbx_chi_squared> xsd:decimal </VRPTx:pdbx_chi_squared> [0..1]
<VRPTx:pdbx_d_opt> xsd:decimal </VRPTx:pdbx_d_opt> [0..1]
<VRPTx:pdbx_d_res_high_opt> xsd:decimal (value >= 0.0) </VRPTx:pdbx_d_res_high_opt> [0..1]
<VRPTx:pdbx_d_res_low_opt> xsd:decimal (value >= 0.0) </VRPTx:pdbx_d_res_low_opt> [0..1]
<VRPTx:pdbx_d_res_opt_method> xsd:string </VRPTx:pdbx_d_res_opt_method> [0..1]
<VRPTx:pdbx_diffrn_id> xsd:string </VRPTx:pdbx_diffrn_id> [1]
<VRPTx:pdbx_netI_over_av_sigmaI> xsd:decimal </VRPTx:pdbx_netI_over_av_sigmaI> [0..1]
<VRPTx:pdbx_netI_over_sigmaI> xsd:decimal </VRPTx:pdbx_netI_over_sigmaI> [0..1]
<VRPTx:pdbx_number_measured_all> xsd:int (value >= 0) </VRPTx:pdbx_number_measured_all> [0..1]
<VRPTx:pdbx_observed_signal_threshold> xsd:decimal </VRPTx:pdbx_observed_signal_threshold> [0..1]
<VRPTx:pdbx_orthogonalization_convention> xsd:string (value comes from list: {'pdb'}) </VRPTx:pdbx_orthogonalization_convention> [0..1]
<VRPTx:pdbx_percent_possible_anomalous> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_anomalous> [0..1]
<VRPTx:pdbx_percent_possible_ellipsoidal> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_ellipsoidal> [0..1]
<VRPTx:pdbx_percent_possible_ellipsoidal_anomalous> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_ellipsoidal_anomalous> [0..1]
<VRPTx:pdbx_percent_possible_spherical> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_spherical> [0..1]
<VRPTx:pdbx_percent_possible_spherical_anomalous> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_spherical_anomalous> [0..1]
<VRPTx:pdbx_redundancy> xsd:decimal (value >= 0.0) </VRPTx:pdbx_redundancy> [0..1]
<VRPTx:pdbx_redundancy_anomalous> xsd:decimal (value >= 1.0) </VRPTx:pdbx_redundancy_anomalous> [0..1]
<VRPTx:pdbx_res_netI_over_av_sigmaI_2
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_res_netI_over_av_sigmaI_2>
<VRPTx:pdbx_res_netI_over_sigmaI_2
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_res_netI_over_sigmaI_2>
<VRPTx:pdbx_scaling_rejects> xsd:int </VRPTx:pdbx_scaling_rejects> [0..1]
<VRPTx:pdbx_signal_details> xsd:string </VRPTx:pdbx_signal_details> [0..1]
<VRPTx:pdbx_signal_software_id> xsd:string </VRPTx:pdbx_signal_software_id> [0..1]
<VRPTx:pdbx_signal_type> xsd:string (value comes from list: {'local <I/sigmaI>'|'local wCC_half'}) </VRPTx:pdbx_signal_type> [0..1]
<VRPTx:percent_possible_obs> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:percent_possible_obs> [0..1]
<VRPTx:phase_calculation_details> xsd:string </VRPTx:phase_calculation_details> [0..1]
<VRPTx:threshold_expression> xsd:string </VRPTx:threshold_expression> [0..1]
End All
</VRPTx:reflns>
</...>
Schema Component Representation
<xsd:complexType name="reflnsType">
<xsd:sequence>
<xsd:element name="reflns" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="B_iso_Wilson_estimate" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms_squared" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="Friedel_coverage" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_free_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="Rmerge_F_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="Rmerge_F_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_resolution_high" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_resolution_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="data_reduction_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="data_reduction_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entry_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="limit_h_max" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_h_min" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_k_max" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_k_min" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_l_max" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="limit_l_min" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="observed_criterion" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="observed_criterion_F_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="observed_criterion_F_min" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="observed_criterion_I_max" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="observed_criterion_I_min" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="observed_criterion_sigma_F" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="observed_criterion_sigma_I" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_CC_half" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
<xsd:maxInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_CC_half_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_CC_star" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
<xsd:maxInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_R_split" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
<xsd:maxInclusive value="2"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_Rmerge_I_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_Rmerge_I_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="10.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_Rpim_I_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_Rrim_I_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="5.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_Rsym_value" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_absDiff_over_sigma_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvalue_1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvalue_2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvalue_3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvector_1_ortho1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvector_1_ortho2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvector_1_ortho3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvector_2_ortho1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvector_2_ortho2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvector_2_ortho3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvector_3_ortho1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvector_3_ortho2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_B_tensor_eigenvector_3_ortho3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_axis_1_ortho1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_axis_1_ortho2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_axis_1_ortho3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_axis_2_ortho1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_axis_2_ortho2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_axis_2_ortho3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_axis_3_ortho1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_axis_3_ortho2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_aniso_diffraction_limit_axis_3_ortho3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_chi_squared" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_d_opt" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_d_res_high_opt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_d_res_low_opt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_d_res_opt_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_diffrn_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdbx_netI_over_av_sigmaI" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_netI_over_sigmaI" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_number_measured_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_observed_signal_threshold" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_orthogonalization_convention" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="pdb"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_percent_possible_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_percent_possible_ellipsoidal" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_percent_possible_ellipsoidal_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_percent_possible_spherical" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_percent_possible_spherical_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_redundancy" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_redundancy_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_res_netI_over_av_sigmaI_2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_res_netI_over_sigmaI_2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_scaling_rejects" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_signal_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_signal_software_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_signal_type" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="local <I/sigmaI>"/>
<xsd:enumeration value="local wCC_half"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="percent_possible_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="phase_calculation_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="threshold_expression" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="pdbx_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: reflns_classType

Super-types: None
Sub-types: None
Name reflns_classType
Abstract no
Documentation Data items in the REFLNS_CLASS category record details of the reflections used to determine the structural parameters for each reflection class. Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. <VRPTx:reflns_classCategory> <VRPTx:reflns_class code="Main"> <VRPTx:number_gt>584</VRPTx:number_gt> </VRPTx:reflns_class> <VRPTx:reflns_class code="Sat1"> <VRPTx:number_gt>226</VRPTx:number_gt> </VRPTx:reflns_class> <VRPTx:reflns_class code="Sat2"> <VRPTx:number_gt>50</VRPTx:number_gt> </VRPTx:reflns_class> </VRPTx:reflns_classCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/reflns_class.html.
XML Instance Representation
<...>
<VRPTx:reflns_class
code=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:R_Fsqd_factor> xsd:decimal (value >= 0.0) </VRPTx:R_Fsqd_factor> [0..1]
<VRPTx:R_I_factor> xsd:decimal (value >= 0.0) </VRPTx:R_I_factor> [0..1]
<VRPTx:R_factor_all> xsd:decimal (value >= 0.0) </VRPTx:R_factor_all> [0..1]
<VRPTx:R_factor_gt> xsd:decimal (value >= 0.0) </VRPTx:R_factor_gt> [0..1]
<VRPTx:d_res_high> xsd:decimal (value >= 0.0) </VRPTx:d_res_high> [0..1]
<VRPTx:d_res_low> xsd:decimal (value >= 0.0) </VRPTx:d_res_low> [0..1]
<VRPTx:description> xsd:string </VRPTx:description> [0..1]
<VRPTx:number_gt> xsd:int (value >= 0) </VRPTx:number_gt> [0..1]
<VRPTx:number_total> xsd:int (value >= 0) </VRPTx:number_total> [0..1]
<VRPTx:wR_factor_all> xsd:decimal (value >= 0.0) </VRPTx:wR_factor_all> [0..1]
End All
</VRPTx:reflns_class>
</...>
Schema Component Representation
<xsd:complexType name="reflns_classType">
<xsd:sequence>
<xsd:element name="reflns_class" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="R_Fsqd_factor" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_I_factor" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="R_factor_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_high" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="description" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_total" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="wR_factor_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="code" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: reflns_scaleType

Super-types: None
Sub-types: None
Name reflns_scaleType
Abstract no
Documentation Data items in the REFLNS_SCALE category record details about the structure-factor scales. They are referenced from within the REFLN list through attribute scale_group_code in category refln. Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. <VRPTx:reflns_scaleCategory> <VRPTx:reflns_scale group_code="SG1"> <VRPTx:meas_F>4.0</VRPTx:meas_F> </VRPTx:reflns_scale> </VRPTx:reflns_scaleCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/reflns_scale.html.
XML Instance Representation
<...>
<VRPTx:reflns_scale
group_code=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:meas_F> xsd:decimal (value >= 0.0) </VRPTx:meas_F> [0..1]
<VRPTx:meas_F_squared> xsd:decimal (value >= 0.0) </VRPTx:meas_F_squared> [0..1]
<VRPTx:meas_intensity> xsd:decimal (value >= 0.0) </VRPTx:meas_intensity> [0..1]
End All
</VRPTx:reflns_scale>
</...>
Schema Component Representation
<xsd:complexType name="reflns_scaleType">
<xsd:sequence>
<xsd:element name="reflns_scale" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="meas_F" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="meas_F_squared" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="meas_intensity" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="group_code" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: reflns_shellType

Super-types: None
Sub-types: None
Name reflns_shellType
Abstract no
Documentation Data items in the REFLNS_SHELL category record details about the reflection data used to determine the ATOM_SITE data items broken down into shells of resolution. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:reflns_shellCategory> <VRPTx:reflns_shell pdbx_ordinal="1"> <VRPTx:Rmerge_F_obs>1.98</VRPTx:Rmerge_F_obs> <VRPTx:d_res_high>31.38</VRPTx:d_res_high> <VRPTx:d_res_low>3.82</VRPTx:d_res_low> <VRPTx:meanI_over_sigI_obs>69.8</VRPTx:meanI_over_sigI_obs> <VRPTx:number_measured_obs>9024</VRPTx:number_measured_obs> <VRPTx:number_unique_obs>2540</VRPTx:number_unique_obs> <VRPTx:percent_possible_obs>96.8</VRPTx:percent_possible_obs> </VRPTx:reflns_shell> <VRPTx:reflns_shell pdbx_ordinal="2"> <VRPTx:Rmerge_F_obs>3.85</VRPTx:Rmerge_F_obs> <VRPTx:d_res_high>3.82</VRPTx:d_res_high> <VRPTx:d_res_low>3.03</VRPTx:d_res_low> <VRPTx:meanI_over_sigI_obs>26.1</VRPTx:meanI_over_sigI_obs> <VRPTx:number_measured_obs>7413</VRPTx:number_measured_obs> <VRPTx:number_unique_obs>2364</VRPTx:number_unique_obs> <VRPTx:percent_possible_obs>95.1</VRPTx:percent_possible_obs> </VRPTx:reflns_shell> <VRPTx:reflns_shell pdbx_ordinal="3"> <VRPTx:Rmerge_F_obs>6.37</VRPTx:Rmerge_F_obs> <VRPTx:d_res_high>3.03</VRPTx:d_res_high> <VRPTx:d_res_low>2.65</VRPTx:d_res_low> <VRPTx:meanI_over_sigI_obs>10.5</VRPTx:meanI_over_sigI_obs> <VRPTx:number_measured_obs>5640</VRPTx:number_measured_obs> <VRPTx:number_unique_obs>2123</VRPTx:number_unique_obs> <VRPTx:percent_possible_obs>86.2</VRPTx:percent_possible_obs> </VRPTx:reflns_shell> <VRPTx:reflns_shell pdbx_ordinal="4"> <VRPTx:Rmerge_F_obs>8.01</VRPTx:Rmerge_F_obs> <VRPTx:d_res_high>2.65</VRPTx:d_res_high> <VRPTx:d_res_low>2.41</VRPTx:d_res_low> <VRPTx:meanI_over_sigI_obs>6.4</VRPTx:meanI_over_sigI_obs> <VRPTx:number_measured_obs>4322</VRPTx:number_measured_obs> <VRPTx:number_unique_obs>1882</VRPTx:number_unique_obs> <VRPTx:percent_possible_obs>76.8</VRPTx:percent_possible_obs> </VRPTx:reflns_shell> <VRPTx:reflns_shell pdbx_ordinal="5"> <VRPTx:Rmerge_F_obs>9.86</VRPTx:Rmerge_F_obs> <VRPTx:d_res_high>2.41</VRPTx:d_res_high> <VRPTx:d_res_low>2.23</VRPTx:d_res_low> <VRPTx:meanI_over_sigI_obs>4.3</VRPTx:meanI_over_sigI_obs> <VRPTx:number_measured_obs>3247</VRPTx:number_measured_obs> <VRPTx:number_unique_obs>1714</VRPTx:number_unique_obs> <VRPTx:percent_possible_obs>70.4</VRPTx:percent_possible_obs> </VRPTx:reflns_shell> <VRPTx:reflns_shell pdbx_ordinal="6"> <VRPTx:Rmerge_F_obs>13.99</VRPTx:Rmerge_F_obs> <VRPTx:d_res_high>2.23</VRPTx:d_res_high> <VRPTx:d_res_low>2.10</VRPTx:d_res_low> <VRPTx:meanI_over_sigI_obs>3.1</VRPTx:meanI_over_sigI_obs> <VRPTx:number_measured_obs>1140</VRPTx:number_measured_obs> <VRPTx:number_unique_obs>812</VRPTx:number_unique_obs> <VRPTx:percent_possible_obs>33.3</VRPTx:percent_possible_obs> </VRPTx:reflns_shell> </VRPTx:reflns_shellCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/reflns_shell.html.
XML Instance Representation
<...>
<VRPTx:reflns_shell
pdbx_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:Rmerge_F_all> xsd:decimal (value >= 0.0) </VRPTx:Rmerge_F_all> [0..1]
<VRPTx:Rmerge_F_gt> xsd:decimal (value >= 0.0) </VRPTx:Rmerge_F_gt> [0..1]
<VRPTx:Rmerge_F_obs> xsd:decimal (value >= 0.0) </VRPTx:Rmerge_F_obs> [0..1]
<VRPTx:Rmerge_I_all> xsd:decimal (value >= 0.0) </VRPTx:Rmerge_I_all> [0..1]
<VRPTx:Rmerge_I_gt> xsd:decimal (value >= 0.0) </VRPTx:Rmerge_I_gt> [0..1]
<VRPTx:Rmerge_I_obs> xsd:decimal (0.0 <= value <= 145.0) </VRPTx:Rmerge_I_obs> [0..1]
<VRPTx:d_res_high> xsd:decimal (value >= 0.0) </VRPTx:d_res_high> [1]
<VRPTx:d_res_low> xsd:decimal (value >= 0.0) </VRPTx:d_res_low> [0..1]
<VRPTx:meanI_over_sigI_all> xsd:decimal </VRPTx:meanI_over_sigI_all> [0..1]
<VRPTx:meanI_over_sigI_gt> xsd:decimal </VRPTx:meanI_over_sigI_gt> [0..1]
<VRPTx:meanI_over_sigI_obs> xsd:decimal </VRPTx:meanI_over_sigI_obs> [0..1]
<VRPTx:meanI_over_uI_all> xsd:decimal </VRPTx:meanI_over_uI_all> [0..1]
<VRPTx:meanI_over_uI_gt> xsd:decimal </VRPTx:meanI_over_uI_gt> [0..1]
<VRPTx:number_measured_all> xsd:int </VRPTx:number_measured_all> [0..1]
<VRPTx:number_measured_gt> xsd:int (value >= 0) </VRPTx:number_measured_gt> [0..1]
<VRPTx:number_measured_obs> xsd:int </VRPTx:number_measured_obs> [0..1]
<VRPTx:number_possible> xsd:int (value >= 0) </VRPTx:number_possible> [0..1]
<VRPTx:number_unique_all> xsd:int </VRPTx:number_unique_all> [0..1]
<VRPTx:number_unique_gt> xsd:int (value >= 0) </VRPTx:number_unique_gt> [0..1]
<VRPTx:number_unique_obs> xsd:int </VRPTx:number_unique_obs> [0..1]
<VRPTx:pdbx_CC_half> xsd:decimal (0 <= value <= 1) </VRPTx:pdbx_CC_half> [0..1]
<VRPTx:pdbx_CC_half_anomalous> xsd:decimal (-1.0 <= value <= 1.0) </VRPTx:pdbx_CC_half_anomalous> [0..1]
<VRPTx:pdbx_CC_star> xsd:decimal (0 <= value <= 1) </VRPTx:pdbx_CC_star> [0..1]
<VRPTx:pdbx_R_split> xsd:decimal (0 <= value <= 10) </VRPTx:pdbx_R_split> [0..1]
<VRPTx:pdbx_Rpim_I_all> xsd:decimal (value >= 0.0) </VRPTx:pdbx_Rpim_I_all> [0..1]
<VRPTx:pdbx_Rrim_I_all> xsd:decimal (value >= 0.0) </VRPTx:pdbx_Rrim_I_all> [0..1]
<VRPTx:pdbx_Rsym_value> xsd:decimal (value >= 0.0) </VRPTx:pdbx_Rsym_value> [0..1]
<VRPTx:pdbx_absDiff_over_sigma_anomalous> xsd:decimal (value >= 0.0) </VRPTx:pdbx_absDiff_over_sigma_anomalous> [0..1]
<VRPTx:pdbx_chi_squared> xsd:decimal </VRPTx:pdbx_chi_squared> [0..1]
<VRPTx:pdbx_diffrn_id> xsd:string </VRPTx:pdbx_diffrn_id> [0..1]
<VRPTx:pdbx_netI_over_sigmaI_all> xsd:decimal </VRPTx:pdbx_netI_over_sigmaI_all> [0..1]
<VRPTx:pdbx_netI_over_sigmaI_obs> xsd:decimal </VRPTx:pdbx_netI_over_sigmaI_obs> [0..1]
<VRPTx:pdbx_percent_possible_anomalous> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_anomalous> [0..1]
<VRPTx:pdbx_percent_possible_ellipsoidal> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_ellipsoidal> [0..1]
<VRPTx:pdbx_percent_possible_ellipsoidal_anomalous> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_ellipsoidal_anomalous> [0..1]
<VRPTx:pdbx_percent_possible_spherical> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_spherical> [0..1]
<VRPTx:pdbx_percent_possible_spherical_anomalous> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:pdbx_percent_possible_spherical_anomalous> [0..1]
<VRPTx:pdbx_redundancy> xsd:decimal </VRPTx:pdbx_redundancy> [0..1]
<VRPTx:pdbx_redundancy_anomalous> xsd:decimal (value >= 1.0) </VRPTx:pdbx_redundancy_anomalous> [0..1]
<VRPTx:pdbx_rejects> xsd:int </VRPTx:pdbx_rejects> [0..1]
<VRPTx:percent_possible_all> xsd:decimal (value >= 0.0) </VRPTx:percent_possible_all> [0..1]
<VRPTx:percent_possible_gt> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:percent_possible_gt> [0..1]
<VRPTx:percent_possible_obs> xsd:decimal (0.0 <= value <= 100.0) </VRPTx:percent_possible_obs> [0..1]
End All
</VRPTx:reflns_shell>
</...>
Schema Component Representation
<xsd:complexType name="reflns_shellType">
<xsd:sequence>
<xsd:element name="reflns_shell" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Rmerge_F_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="Rmerge_F_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="Rmerge_F_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="Rmerge_I_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="Rmerge_I_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="Rmerge_I_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="145.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_high" minOccurs="1" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="d_res_low" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="meanI_over_sigI_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="meanI_over_sigI_gt" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="meanI_over_sigI_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="meanI_over_uI_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="meanI_over_uI_gt" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_measured_all" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_measured_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_measured_obs" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_possible" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_unique_all" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_unique_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_unique_obs" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_CC_half" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
<xsd:maxInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_CC_half_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="-1.0"/>
<xsd:maxInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_CC_star" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
<xsd:maxInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_R_split" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0"/>
<xsd:maxInclusive value="10"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_Rpim_I_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_Rrim_I_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_Rsym_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_absDiff_over_sigma_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_chi_squared" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_diffrn_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_netI_over_sigmaI_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_netI_over_sigmaI_obs" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_percent_possible_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_percent_possible_ellipsoidal" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_percent_possible_ellipsoidal_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_percent_possible_spherical" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_percent_possible_spherical_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_redundancy" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_redundancy_anomalous" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_rejects" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="percent_possible_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="percent_possible_gt" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="percent_possible_obs" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="100.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="pdbx_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: space_groupType

Super-types: None
Sub-types: None
Name space_groupType
Abstract no
Documentation Contains all the data items that refer to the space group as a whole, such as its name or crystal system. They may be looped, for example, in a list of space groups and their properties. Only a subset of the SPACE_GROUP category items appear in this dictionary. The remainder are found in the symmetry CIF dictionary. Space-group types are identified by their number as given in International Tables for Crystallography Vol. A. Specific settings of the space groups can be identified either by their Hall symbol or by specifying their symmetry operations. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Different formats for the Hermann-Mauguin symbol are found in the symmetry CIF dictionary. Example 1 - the monoclinic space group No. 15 with unique axis b. <VRPTx:space_groupCategory> <VRPTx:space_group id="1"> <VRPTx:IT_number>15</VRPTx:IT_number> <VRPTx:crystal_system>monoclinic</VRPTx:crystal_system> <VRPTx:name_H-M_alt>C 2/c</VRPTx:name_H-M_alt> <VRPTx:name_Hall>-C 2yc</VRPTx:name_Hall> </VRPTx:space_group> </VRPTx:space_groupCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/space_group.html.
XML Instance Representation
<...>
<VRPTx:space_group
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:IT_number> xsd:int (1 <= value <= 230) </VRPTx:IT_number> [0..1]
<VRPTx:crystal_system> xsd:string (value comes from list: {'triclinic'|'monoclinic'|'orthorhombic'|'tetragonal'|'trigonal'|'hexagonal'|'cubic'}) </VRPTx:crystal_system> [0..1]
<VRPTx:name_H-M_alt> xsd:string </VRPTx:name_H-M_alt> [0..1]
<VRPTx:name_Hall> xsd:string </VRPTx:name_Hall> [0..1]
End All
</VRPTx:space_group>
</...>
Schema Component Representation
<xsd:complexType name="space_groupType">
<xsd:sequence>
<xsd:element name="space_group" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="IT_number" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:int ">
<xsd:minInclusive value="1"/>
<xsd:maxInclusive value="230"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="crystal_system" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="triclinic"/>
<xsd:enumeration value="monoclinic"/>
<xsd:enumeration value="orthorhombic"/>
<xsd:enumeration value="tetragonal"/>
<xsd:enumeration value="trigonal"/>
<xsd:enumeration value="hexagonal"/>
<xsd:enumeration value="cubic"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="name_H-M_alt" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="name_Hall" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: space_group_symopType

Super-types: None
Sub-types: None
Name space_group_symopType
Abstract no
Documentation Contains information about the symmetry operations of the space group. Example 1 - The symmetry operations for the space group P21/c. <VRPTx:space_group_symopCategory> <VRPTx:space_group_symop id="1"> <VRPTx:operation_xyz>x,y,z</VRPTx:operation_xyz> </VRPTx:space_group_symop> <VRPTx:space_group_symop id="2"> <VRPTx:operation_xyz>-x,-y,-z</VRPTx:operation_xyz> </VRPTx:space_group_symop> <VRPTx:space_group_symop id="3"> <VRPTx:operation_xyz>-x,1/2+y,1/2-z</VRPTx:operation_xyz> </VRPTx:space_group_symop> <VRPTx:space_group_symop id="4"> <VRPTx:operation_xyz>x,1/2-y,1/2+z</VRPTx:operation_xyz> </VRPTx:space_group_symop> </VRPTx:space_group_symopCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/space_group_symop.html.
XML Instance Representation
<...>
<VRPTx:space_group_symop
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:operation_xyz> xsd:string </VRPTx:operation_xyz> [0..1]
<VRPTx:sg_id> xsd:string </VRPTx:sg_id> [0..1]
End All
</VRPTx:space_group_symop>
</...>
Schema Component Representation
<xsd:complexType name="space_group_symopType">
<xsd:sequence>
<xsd:element name="space_group_symop" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="operation_xyz" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sg_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: structType

Super-types: None
Sub-types: None
Name structType
Abstract no
Documentation Data items in the STRUCT category record details about the description of the crystallographic structure. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:structCategory> <VRPTx:struct entry_id="5HVP"> <VRPTx:title> HIV-1 protease complex with acetyl-pepstatin</VRPTx:title> </VRPTx:struct> </VRPTx:structCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct.html.
XML Instance Representation
<...>
<VRPTx:struct
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:pdbx_CASP_flag> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:pdbx_CASP_flag> [0..1]
<VRPTx:pdbx_descriptor> xsd:string </VRPTx:pdbx_descriptor> [0..1]
<VRPTx:pdbx_formula_weight> xsd:decimal (value >= 1.0) </VRPTx:pdbx_formula_weight> [0..1]
<VRPTx:pdbx_formula_weight_method> xsd:string </VRPTx:pdbx_formula_weight_method> [0..1]
<VRPTx:pdbx_model_details> xsd:string </VRPTx:pdbx_model_details> [0..1]
<VRPTx:pdbx_model_type_details> xsd:string </VRPTx:pdbx_model_type_details> [0..1]
<VRPTx:pdbx_structure_determination_methodology> xsd:string (value comes from list: {'experimental'|'integrative'|'computational'}) </VRPTx:pdbx_structure_determination_methodology> [0..1]
<VRPTx:title> xsd:string </VRPTx:title> [0..1]
End All
</VRPTx:struct>
</...>
Schema Component Representation
<xsd:complexType name="structType">
<xsd:sequence>
<xsd:element name="struct" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="pdbx_CASP_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_descriptor" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_formula_weight" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_formula_weight_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_model_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_model_type_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_structure_determination_methodology" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="experimental"/>
<xsd:enumeration value="integrative"/>
<xsd:enumeration value="computational"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="title" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_asymType

Super-types: None
Sub-types: None
Name struct_asymType
Abstract no
Documentation Data items in the STRUCT_ASYM category record details about the structural elements in the asymmetric unit. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:struct_asymCategory> <VRPTx:struct_asym id="A"> <VRPTx:details>one monomer of the dimeric enzyme</VRPTx:details> <VRPTx:entity_id>1</VRPTx:entity_id> </VRPTx:struct_asym> <VRPTx:struct_asym id="B"> <VRPTx:details>one monomer of the dimeric enzyme</VRPTx:details> <VRPTx:entity_id>1</VRPTx:entity_id> </VRPTx:struct_asym> <VRPTx:struct_asym id="C"> <VRPTx:details>one partially occupied position for the inhibitor</VRPTx:details> <VRPTx:entity_id>2</VRPTx:entity_id> </VRPTx:struct_asym> <VRPTx:struct_asym id="D"> <VRPTx:details>one partially occupied position for the inhibitor</VRPTx:details> <VRPTx:entity_id>2</VRPTx:entity_id> </VRPTx:struct_asym> </VRPTx:struct_asymCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_asym.html.
XML Instance Representation
<...>
<VRPTx:struct_asym
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
<VRPTx:pdbx_blank_PDB_chainid_flag> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:pdbx_blank_PDB_chainid_flag> [0..1]
<VRPTx:pdbx_modified> xsd:string </VRPTx:pdbx_modified> [0..1]
End All
</VRPTx:struct_asym>
</...>
Schema Component Representation
<xsd:complexType name="struct_asymType">
<xsd:sequence>
<xsd:element name="struct_asym" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdbx_blank_PDB_chainid_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_modified" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_biolType

Super-types: None
Sub-types: None
Name struct_biolType
Abstract no
Documentation Data items in the STRUCT_BIOL category record details about the structural elements that form each structure of biological significance. A given crystal structure may contain many different biological structures. A given structural component in the asymmetric unit may be part of more than one biological unit. A given biological structure may involve crystallographic symmetry. For instance, in a structure of a lysozyme-FAB structure, the light- and heavy-chain components of the FAB could be one biological unit, while the two chains of the FAB and the lysozyme could constitute a second biological unit. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:struct_biolCategory> <VRPTx:struct_biol id="1"> <VRPTx:details> significant deviations from twofold symmetry exist in this dimeric enzyme</VRPTx:details> </VRPTx:struct_biol> <VRPTx:struct_biol id="2"> <VRPTx:details> The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (2) is roughly twofold symmetric to biological unit (3). Disorder in the protein chain indicated with alternative ID 1 should be used with this biological unit.</VRPTx:details> </VRPTx:struct_biol> <VRPTx:struct_biol id="3"> <VRPTx:details> The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit.</VRPTx:details> </VRPTx:struct_biol> </VRPTx:struct_biolCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_biol.html.
XML Instance Representation
<...>
<VRPTx:struct_biol
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:pdbx_aggregation_state> xsd:string (value comes from list: {'MONOMER'|'DIMER'|'TRIMER'|'TETRAMER'|'HEXAMER'|'MORE'}) </VRPTx:pdbx_aggregation_state> [0..1]
<VRPTx:pdbx_assembly_method> xsd:string </VRPTx:pdbx_assembly_method> [0..1]
<VRPTx:pdbx_formula_weight> xsd:decimal (value >= 1.0) </VRPTx:pdbx_formula_weight> [0..1]
<VRPTx:pdbx_formula_weight_method> xsd:string </VRPTx:pdbx_formula_weight_method> [0..1]
<VRPTx:pdbx_parent_biol_id> xsd:string </VRPTx:pdbx_parent_biol_id> [0..1]
End All
</VRPTx:struct_biol>
</...>
Schema Component Representation
<xsd:complexType name="struct_biolType">
<xsd:sequence>
<xsd:element name="struct_biol" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_aggregation_state" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="MONOMER"/>
<xsd:enumeration value="DIMER"/>
<xsd:enumeration value="TRIMER"/>
<xsd:enumeration value="TETRAMER"/>
<xsd:enumeration value="HEXAMER"/>
<xsd:enumeration value="MORE"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_assembly_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_formula_weight" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:decimal ">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_formula_weight_method" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_parent_biol_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_biol_viewType

Super-types: None
Sub-types: None
Name struct_biol_viewType
Abstract no
Documentation Data items in the STRUCT_BIOL_VIEW category record details about how to draw and annotate an informative view of the biological structure. Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry, (1989), 28, 310-320]. <VRPTx:struct_biol_viewCategory> <VRPTx:struct_biol_view biol_id="c1" id="1"> <VRPTx:details> This view highlights the ATAT-Netropsin interaction in the DNA-drug complex.</VRPTx:details> <VRPTx:rot_matrix11>0.132</VRPTx:rot_matrix11> <VRPTx:rot_matrix12>0.922</VRPTx:rot_matrix12> <VRPTx:rot_matrix13>-0.363</VRPTx:rot_matrix13> <VRPTx:rot_matrix21>0.131</VRPTx:rot_matrix21> <VRPTx:rot_matrix22>-0.380</VRPTx:rot_matrix22> <VRPTx:rot_matrix23>-0.916</VRPTx:rot_matrix23> <VRPTx:rot_matrix31>-0.982</VRPTx:rot_matrix31> <VRPTx:rot_matrix32>0.073</VRPTx:rot_matrix32> <VRPTx:rot_matrix33>-0.172</VRPTx:rot_matrix33> </VRPTx:struct_biol_view> </VRPTx:struct_biol_viewCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_biol_view.html.
XML Instance Representation
<...>
<VRPTx:struct_biol_view
biol_id=" xsd:string [1]"
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:rot_matrix11> xsd:decimal </VRPTx:rot_matrix11> [0..1]
<VRPTx:rot_matrix12> xsd:decimal </VRPTx:rot_matrix12> [0..1]
<VRPTx:rot_matrix13> xsd:decimal </VRPTx:rot_matrix13> [0..1]
<VRPTx:rot_matrix21> xsd:decimal </VRPTx:rot_matrix21> [0..1]
<VRPTx:rot_matrix22> xsd:decimal </VRPTx:rot_matrix22> [0..1]
<VRPTx:rot_matrix23> xsd:decimal </VRPTx:rot_matrix23> [0..1]
<VRPTx:rot_matrix31> xsd:decimal </VRPTx:rot_matrix31> [0..1]
<VRPTx:rot_matrix32> xsd:decimal </VRPTx:rot_matrix32> [0..1]
<VRPTx:rot_matrix33> xsd:decimal </VRPTx:rot_matrix33> [0..1]
End All
</VRPTx:struct_biol_view>
</...>
Schema Component Representation
<xsd:complexType name="struct_biol_viewType">
<xsd:sequence>
<xsd:element name="struct_biol_view" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix11" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix12" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix13" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix21" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix22" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix23" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix31" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix32" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix33" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="biol_id" type=" xsd:string " use="required"/>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_confType

Super-types: None
Sub-types: None
Name struct_confType
Abstract no
Documentation Data items in the STRUCT_CONF category record details about the backbone conformation of a segment of polymer. Data items in the STRUCT_CONF_TYPE category define the criteria used to identify the backbone conformations. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:struct_confCategory> <VRPTx:struct_conf id="HELX1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ARG</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>87</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>HELX_RH_AL_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLN</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>92</VRPTx:end_label_seq_id> </VRPTx:struct_conf> <VRPTx:struct_conf id="HELX2"> <VRPTx:beg_label_asym_id>B</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ARG</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>287</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>HELX_RH_AL_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>B</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLN</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>292</VRPTx:end_label_seq_id> </VRPTx:struct_conf> <VRPTx:struct_conf id="STRN1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>PRO</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>1</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>STRN_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>LEU</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>5</VRPTx:end_label_seq_id> </VRPTx:struct_conf> <VRPTx:struct_conf id="STRN2"> <VRPTx:beg_label_asym_id>B</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>CYS</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>295</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>STRN_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>B</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>PHE</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>299</VRPTx:end_label_seq_id> </VRPTx:struct_conf> <VRPTx:struct_conf id="STRN3"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>CYS</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>95</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>STRN_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>PHE</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>299</VRPTx:end_label_seq_id> </VRPTx:struct_conf> <VRPTx:struct_conf id="STRN4"> <VRPTx:beg_label_asym_id>B</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>PRO</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>201</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>STRN_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>B</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>LEU</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>205</VRPTx:end_label_seq_id> </VRPTx:struct_conf> <VRPTx:struct_conf id="TURN1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ILE</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>15</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>TURN_TY1P_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLN</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>18</VRPTx:end_label_seq_id> </VRPTx:struct_conf> <VRPTx:struct_conf id="TURN2"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>GLY</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>49</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>TURN_TY2_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLY</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>52</VRPTx:end_label_seq_id> </VRPTx:struct_conf> <VRPTx:struct_conf id="TURN3"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ILE</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>55</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>TURN_TY1P_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>HIS</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>69</VRPTx:end_label_seq_id> </VRPTx:struct_conf> <VRPTx:struct_conf id="TURN4"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>THR</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>91</VRPTx:beg_label_seq_id> <VRPTx:conf_type_id>TURN_TY1_P</VRPTx:conf_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLY</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>94</VRPTx:end_label_seq_id> </VRPTx:struct_conf> </VRPTx:struct_confCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conf.html.
XML Instance Representation
<...>
<VRPTx:struct_conf
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:beg_auth_asym_id> xsd:string </VRPTx:beg_auth_asym_id> [0..1]
<VRPTx:beg_auth_comp_id> xsd:string </VRPTx:beg_auth_comp_id> [0..1]
<VRPTx:beg_auth_seq_id> xsd:string </VRPTx:beg_auth_seq_id> [0..1]
<VRPTx:beg_label_asym_id> xsd:string </VRPTx:beg_label_asym_id> [1]
<VRPTx:beg_label_comp_id> xsd:string </VRPTx:beg_label_comp_id> [1]
<VRPTx:beg_label_seq_id> xsd:string </VRPTx:beg_label_seq_id> [1]
<VRPTx:conf_type_id> xsd:string </VRPTx:conf_type_id> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:end_auth_asym_id> xsd:string </VRPTx:end_auth_asym_id> [0..1]
<VRPTx:end_auth_comp_id> xsd:string </VRPTx:end_auth_comp_id> [0..1]
<VRPTx:end_auth_seq_id> xsd:string </VRPTx:end_auth_seq_id> [0..1]
<VRPTx:end_label_asym_id> xsd:string </VRPTx:end_label_asym_id> [1]
<VRPTx:end_label_comp_id> xsd:string </VRPTx:end_label_comp_id> [1]
<VRPTx:end_label_seq_id> xsd:string </VRPTx:end_label_seq_id> [1]
<VRPTx:pdbx_PDB_helix_class> xsd:string </VRPTx:pdbx_PDB_helix_class> [0..1]
<VRPTx:pdbx_PDB_helix_id> xsd:string </VRPTx:pdbx_PDB_helix_id> [0..1]
<VRPTx:pdbx_PDB_helix_length> xsd:int </VRPTx:pdbx_PDB_helix_length> [0..1]
<VRPTx:pdbx_beg_PDB_ins_code> xsd:string </VRPTx:pdbx_beg_PDB_ins_code> [0..1]
<VRPTx:pdbx_end_PDB_ins_code> xsd:string </VRPTx:pdbx_end_PDB_ins_code> [0..1]
End All
</VRPTx:struct_conf>
</...>
Schema Component Representation
<xsd:complexType name="struct_confType">
<xsd:sequence>
<xsd:element name="struct_conf" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="beg_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="beg_label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="beg_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="conf_type_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="end_label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="end_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdbx_PDB_helix_class" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_PDB_helix_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_PDB_helix_length" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_beg_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_end_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_conf_typeType

Super-types: None
Sub-types: None
Name struct_conf_typeType
Abstract no
Documentation Data items in the STRUCT_CONF_TYPE category record details about the criteria used to identify backbone conformations of a segment of polymer. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:struct_conf_typeCategory> <VRPTx:struct_conf_type id="HELX_RH_AL_P"> <VRPTx:criteria>author judgement</VRPTx:criteria> <VRPTx:reference xsi:nil="true" /> </VRPTx:struct_conf_type> <VRPTx:struct_conf_type id="STRN_P"> <VRPTx:criteria>author judgement</VRPTx:criteria> <VRPTx:reference xsi:nil="true" /> </VRPTx:struct_conf_type> <VRPTx:struct_conf_type id="TURN_TY1_P"> <VRPTx:criteria>author judgement</VRPTx:criteria> <VRPTx:reference xsi:nil="true" /> </VRPTx:struct_conf_type> <VRPTx:struct_conf_type id="TURN_TY1P_P"> <VRPTx:criteria>author judgement</VRPTx:criteria> <VRPTx:reference xsi:nil="true" /> </VRPTx:struct_conf_type> <VRPTx:struct_conf_type id="TURN_TY2_P"> <VRPTx:criteria>author judgement</VRPTx:criteria> <VRPTx:reference xsi:nil="true" /> </VRPTx:struct_conf_type> <VRPTx:struct_conf_type id="TURN_TY2P_P"> <VRPTx:criteria>author judgement</VRPTx:criteria> <VRPTx:reference xsi:nil="true" /> </VRPTx:struct_conf_type> </VRPTx:struct_conf_typeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conf_type.html.
XML Instance Representation
<...>
<VRPTx:struct_conf_type
id=" xsd:string (value comes from list: {'BEND'|'HELX_P'|'HELX_OT_P'|'HELX_RH_P'|'HELX_RH_OT_P'|'HELX_RH_AL_P'|'HELX_RH_GA_P'|'HELX_RH_OM_P'|'HELX_RH_PI_P'|'HELX_RH_27_P'|'HELX_RH_3T_P'|'HELX_RH_PP_P'|'HELX_LH_P'|'HELX_LH_OT_P'|'HELX_LH_AL_P'|'HELX_LH_GA_P'|'HELX_LH_OM_P'|'HELX_LH_PI_P'|'HELX_LH_27_P'|'HELX_LH_3T_P'|'HELX_LH_PP_P'|'HELX_N'|'HELX_OT_N'|'HELX_RH_N'|'HELX_RH_OT_N'|'HELX_RH_A_N'|'HELX_RH_B_N'|'HELX_RH_Z_N'|'HELX_LH_N'|'HELX_LH_OT_N'|'HELX_LH_A_N'|'HELX_LH_B_N'|'HELX_LH_Z_N'|'TURN_P'|'TURN_OT_P'|'TURN_TY1_P'|'TURN_TY1P_P'|'TURN_TY2_P'|'TURN_TY2P_P'|'TURN_TY3_P'|'TURN_TY3P_P'|'STRN'|'OTHER'}) [1]"> [0..*]
Start All [1]
<VRPTx:criteria> xsd:string </VRPTx:criteria> [0..1]
<VRPTx:reference> xsd:string </VRPTx:reference> [0..1]
End All
</VRPTx:struct_conf_type>
</...>
Schema Component Representation
<xsd:complexType name="struct_conf_typeType">
<xsd:sequence>
<xsd:element name="struct_conf_type" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="criteria" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reference" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="BEND"/>
<xsd:enumeration value="HELX_P"/>
<xsd:enumeration value="HELX_OT_P"/>
<xsd:enumeration value="HELX_RH_P"/>
<xsd:enumeration value="HELX_RH_OT_P"/>
<xsd:enumeration value="HELX_RH_AL_P"/>
<xsd:enumeration value="HELX_RH_GA_P"/>
<xsd:enumeration value="HELX_RH_OM_P"/>
<xsd:enumeration value="HELX_RH_PI_P"/>
<xsd:enumeration value="HELX_RH_27_P"/>
<xsd:enumeration value="HELX_RH_3T_P"/>
<xsd:enumeration value="HELX_RH_PP_P"/>
<xsd:enumeration value="HELX_LH_P"/>
<xsd:enumeration value="HELX_LH_OT_P"/>
<xsd:enumeration value="HELX_LH_AL_P"/>
<xsd:enumeration value="HELX_LH_GA_P"/>
<xsd:enumeration value="HELX_LH_OM_P"/>
<xsd:enumeration value="HELX_LH_PI_P"/>
<xsd:enumeration value="HELX_LH_27_P"/>
<xsd:enumeration value="HELX_LH_3T_P"/>
<xsd:enumeration value="HELX_LH_PP_P"/>
<xsd:enumeration value="HELX_N"/>
<xsd:enumeration value="HELX_OT_N"/>
<xsd:enumeration value="HELX_RH_N"/>
<xsd:enumeration value="HELX_RH_OT_N"/>
<xsd:enumeration value="HELX_RH_A_N"/>
<xsd:enumeration value="HELX_RH_B_N"/>
<xsd:enumeration value="HELX_RH_Z_N"/>
<xsd:enumeration value="HELX_LH_N"/>
<xsd:enumeration value="HELX_LH_OT_N"/>
<xsd:enumeration value="HELX_LH_A_N"/>
<xsd:enumeration value="HELX_LH_B_N"/>
<xsd:enumeration value="HELX_LH_Z_N"/>
<xsd:enumeration value="TURN_P"/>
<xsd:enumeration value="TURN_OT_P"/>
<xsd:enumeration value="TURN_TY1_P"/>
<xsd:enumeration value="TURN_TY1P_P"/>
<xsd:enumeration value="TURN_TY2_P"/>
<xsd:enumeration value="TURN_TY2P_P"/>
<xsd:enumeration value="TURN_TY3_P"/>
<xsd:enumeration value="TURN_TY3P_P"/>
<xsd:enumeration value="STRN"/>
<xsd:enumeration value="OTHER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_connType

Super-types: None
Sub-types: None
Name struct_connType
Abstract no
Documentation Data items in the STRUCT_CONN category record details about the connections between portions of the structure. These can be hydrogen bonds, salt bridges, disulfide bridges and so on. The STRUCT_CONN_TYPE records define the criteria used to identify these connections. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:struct_connCategory> <VRPTx:struct_conn id="C1"> <VRPTx:conn_type_id>saltbr</VRPTx:conn_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>A</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>NZ1</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ARG</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>87</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr1_role>positive</VRPTx:ptnr1_role> <VRPTx:ptnr1_symmetry>1_555</VRPTx:ptnr1_symmetry> <VRPTx:ptnr2_label_asym_id>A</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id>OE1</VRPTx:ptnr2_label_atom_id> <VRPTx:ptnr2_label_comp_id>GLU</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>92</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr2_role>negative</VRPTx:ptnr2_role> <VRPTx:ptnr2_symmetry>1_555</VRPTx:ptnr2_symmetry> </VRPTx:struct_conn> <VRPTx:struct_conn id="C2"> <VRPTx:conn_type_id>hydrog</VRPTx:conn_type_id> <VRPTx:details xsi:nil="true" /> <VRPTx:ptnr1_label_asym_id>B</VRPTx:ptnr1_label_asym_id> <VRPTx:ptnr1_label_atom_id>N</VRPTx:ptnr1_label_atom_id> <VRPTx:ptnr1_label_comp_id>ARG</VRPTx:ptnr1_label_comp_id> <VRPTx:ptnr1_label_seq_id>287</VRPTx:ptnr1_label_seq_id> <VRPTx:ptnr1_role>donor</VRPTx:ptnr1_role> <VRPTx:ptnr1_symmetry>1_555</VRPTx:ptnr1_symmetry> <VRPTx:ptnr2_label_asym_id>B</VRPTx:ptnr2_label_asym_id> <VRPTx:ptnr2_label_atom_id>O</VRPTx:ptnr2_label_atom_id> <VRPTx:ptnr2_label_comp_id>GLY</VRPTx:ptnr2_label_comp_id> <VRPTx:ptnr2_label_seq_id>292</VRPTx:ptnr2_label_seq_id> <VRPTx:ptnr2_role>acceptor</VRPTx:ptnr2_role> <VRPTx:ptnr2_symmetry>1_555</VRPTx:ptnr2_symmetry> </VRPTx:struct_conn> </VRPTx:struct_connCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conn.html.
XML Instance Representation
<...>
<VRPTx:struct_conn
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:conn_type_id> xsd:string (value comes from list: {'covale'|'disulf'|'metalc'|'hydrog'}) </VRPTx:conn_type_id> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:pdbx_PDB_id> xsd:string </VRPTx:pdbx_PDB_id> [0..1]
<VRPTx:pdbx_dist_value
units="angstroms [0..1]"> [0..1]
xsd:decimal
</VRPTx:pdbx_dist_value>
<VRPTx:pdbx_leaving_atom_flag> xsd:string (value comes from list: {'both'|'one'|'none'}) </VRPTx:pdbx_leaving_atom_flag> [0..1]
<VRPTx:pdbx_ptnr1_PDB_ins_code> xsd:string </VRPTx:pdbx_ptnr1_PDB_ins_code> [0..1]
<VRPTx:pdbx_ptnr1_atom_stereo_config> xsd:string (value comes from list: {'R'|'S'|'N'}) </VRPTx:pdbx_ptnr1_atom_stereo_config> [0..1]
<VRPTx:pdbx_ptnr1_auth_alt_id> xsd:string </VRPTx:pdbx_ptnr1_auth_alt_id> [0..1]
<VRPTx:pdbx_ptnr1_label_alt_id> xsd:string </VRPTx:pdbx_ptnr1_label_alt_id> [0..1]
<VRPTx:pdbx_ptnr1_leaving_atom_id> xsd:string </VRPTx:pdbx_ptnr1_leaving_atom_id> [0..1]
<VRPTx:pdbx_ptnr1_standard_comp_id> xsd:string </VRPTx:pdbx_ptnr1_standard_comp_id> [0..1]
<VRPTx:pdbx_ptnr2_PDB_ins_code> xsd:string </VRPTx:pdbx_ptnr2_PDB_ins_code> [0..1]
<VRPTx:pdbx_ptnr2_atom_stereo_config> xsd:string (value comes from list: {'R'|'S'|'N'}) </VRPTx:pdbx_ptnr2_atom_stereo_config> [0..1]
<VRPTx:pdbx_ptnr2_auth_alt_id> xsd:string </VRPTx:pdbx_ptnr2_auth_alt_id> [0..1]
<VRPTx:pdbx_ptnr2_label_alt_id> xsd:string </VRPTx:pdbx_ptnr2_label_alt_id> [0..1]
<VRPTx:pdbx_ptnr2_leaving_atom_id> xsd:string </VRPTx:pdbx_ptnr2_leaving_atom_id> [0..1]
<VRPTx:pdbx_ptnr3_PDB_ins_code> xsd:string </VRPTx:pdbx_ptnr3_PDB_ins_code> [0..1]
<VRPTx:pdbx_ptnr3_auth_alt_id> xsd:string </VRPTx:pdbx_ptnr3_auth_alt_id> [0..1]
<VRPTx:pdbx_ptnr3_auth_asym_id> xsd:string </VRPTx:pdbx_ptnr3_auth_asym_id> [0..1]
<VRPTx:pdbx_ptnr3_auth_atom_id> xsd:string </VRPTx:pdbx_ptnr3_auth_atom_id> [0..1]
<VRPTx:pdbx_ptnr3_auth_comp_id> xsd:string </VRPTx:pdbx_ptnr3_auth_comp_id> [0..1]
<VRPTx:pdbx_ptnr3_auth_seq_id> xsd:string </VRPTx:pdbx_ptnr3_auth_seq_id> [0..1]
<VRPTx:pdbx_ptnr3_label_alt_id> xsd:string </VRPTx:pdbx_ptnr3_label_alt_id> [0..1]
<VRPTx:pdbx_ptnr3_label_asym_id> xsd:string </VRPTx:pdbx_ptnr3_label_asym_id> [0..1]
<VRPTx:pdbx_ptnr3_label_atom_id> xsd:string </VRPTx:pdbx_ptnr3_label_atom_id> [0..1]
<VRPTx:pdbx_ptnr3_label_comp_id> xsd:string </VRPTx:pdbx_ptnr3_label_comp_id> [0..1]
<VRPTx:pdbx_ptnr3_label_seq_id> xsd:int </VRPTx:pdbx_ptnr3_label_seq_id> [0..1]
<VRPTx:pdbx_role> xsd:string (value comes from list: {'N-Glycosylation'|'O-Glycosylation'|'S-Glycosylation'|'C-Mannosylation'}) </VRPTx:pdbx_role> [0..1]
<VRPTx:pdbx_value_order> xsd:string (value comes from list: {'sing'|'doub'|'trip'|'quad'}) </VRPTx:pdbx_value_order> [0..1]
<VRPTx:ptnr1_auth_asym_id> xsd:string </VRPTx:ptnr1_auth_asym_id> [0..1]
<VRPTx:ptnr1_auth_atom_id> xsd:string </VRPTx:ptnr1_auth_atom_id> [0..1]
<VRPTx:ptnr1_auth_comp_id> xsd:string </VRPTx:ptnr1_auth_comp_id> [0..1]
<VRPTx:ptnr1_auth_seq_id> xsd:string </VRPTx:ptnr1_auth_seq_id> [0..1]
<VRPTx:ptnr1_label_alt_id> xsd:string </VRPTx:ptnr1_label_alt_id> [0..1]
<VRPTx:ptnr1_label_asym_id> xsd:string </VRPTx:ptnr1_label_asym_id> [1]
<VRPTx:ptnr1_label_atom_id> xsd:string </VRPTx:ptnr1_label_atom_id> [0..1]
<VRPTx:ptnr1_label_comp_id> xsd:string </VRPTx:ptnr1_label_comp_id> [1]
<VRPTx:ptnr1_label_seq_id> xsd:string </VRPTx:ptnr1_label_seq_id> [1]
<VRPTx:ptnr1_role> xsd:string </VRPTx:ptnr1_role> [0..1]
<VRPTx:ptnr1_symmetry> xsd:string </VRPTx:ptnr1_symmetry> [0..1]
<VRPTx:ptnr2_auth_asym_id> xsd:string </VRPTx:ptnr2_auth_asym_id> [0..1]
<VRPTx:ptnr2_auth_atom_id> xsd:string </VRPTx:ptnr2_auth_atom_id> [0..1]
<VRPTx:ptnr2_auth_comp_id> xsd:string </VRPTx:ptnr2_auth_comp_id> [0..1]
<VRPTx:ptnr2_auth_seq_id> xsd:string </VRPTx:ptnr2_auth_seq_id> [0..1]
<VRPTx:ptnr2_label_alt_id> xsd:string </VRPTx:ptnr2_label_alt_id> [0..1]
<VRPTx:ptnr2_label_asym_id> xsd:string </VRPTx:ptnr2_label_asym_id> [1]
<VRPTx:ptnr2_label_atom_id> xsd:string </VRPTx:ptnr2_label_atom_id> [0..1]
<VRPTx:ptnr2_label_comp_id> xsd:string </VRPTx:ptnr2_label_comp_id> [1]
<VRPTx:ptnr2_label_seq_id> xsd:string </VRPTx:ptnr2_label_seq_id> [1]
<VRPTx:ptnr2_role> xsd:string </VRPTx:ptnr2_role> [0..1]
<VRPTx:ptnr2_symmetry> xsd:string </VRPTx:ptnr2_symmetry> [0..1]
End All
</VRPTx:struct_conn>
</...>
Schema Component Representation
<xsd:complexType name="struct_connType">
<xsd:sequence>
<xsd:element name="struct_conn" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="conn_type_id" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="covale"/>
<xsd:enumeration value="disulf"/>
<xsd:enumeration value="metalc"/>
<xsd:enumeration value="hydrog"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_PDB_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_dist_value" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="angstroms" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_leaving_atom_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="both"/>
<xsd:enumeration value="one"/>
<xsd:enumeration value="none"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_ptnr1_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr1_atom_stereo_config" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="R"/>
<xsd:enumeration value="S"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_ptnr1_auth_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr1_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr1_leaving_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr1_standard_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr2_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr2_atom_stereo_config" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="R"/>
<xsd:enumeration value="S"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_ptnr2_auth_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr2_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr2_leaving_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_auth_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_label_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_ptnr3_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_role" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="N-Glycosylation"/>
<xsd:enumeration value="O-Glycosylation"/>
<xsd:enumeration value="S-Glycosylation"/>
<xsd:enumeration value="C-Mannosylation"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_value_order" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="sing"/>
<xsd:enumeration value="doub"/>
<xsd:enumeration value="trip"/>
<xsd:enumeration value="quad"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="ptnr1_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr1_label_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr1_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_role" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr1_symmetry" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr2_label_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="ptnr2_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_role" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ptnr2_symmetry" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
top

Complex Type: struct_conn_typeType

Super-types: None
Sub-types: None
Name struct_conn_typeType
Abstract no
Documentation Data items in the STRUCT_CONN_TYPE category record details about the criteria used to identify interactions between portions of the structure. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:struct_conn_typeCategory> <VRPTx:struct_conn_type id="saltbr"> <VRPTx:criteria>negative to positive distance &gt; 2.5 \&#37;A, &lt; 3.2 \&#37;A</VRPTx:criteria> <VRPTx:reference xsi:nil="true" /> </VRPTx:struct_conn_type> <VRPTx:struct_conn_type id="hydrog"> <VRPTx:criteria>NO distance &gt; 2.5\&#37;A, &lt; 3.5\&#37;A, NOC angle &lt; 120 degrees</VRPTx:criteria> <VRPTx:reference xsi:nil="true" /> </VRPTx:struct_conn_type> </VRPTx:struct_conn_typeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_conn_type.html.
XML Instance Representation
<...>
<VRPTx:struct_conn_type
id=" xsd:string (value comes from list: {'covale'|'disulf'|'hydrog'|'metalc'|'mismat'|'saltbr'|'modres'|'covale_base'|'covale_sugar'|'covale_phosphate'}) [1]"> [0..*]
Start All [1]
<VRPTx:criteria> xsd:string </VRPTx:criteria> [0..1]
<VRPTx:reference> xsd:string </VRPTx:reference> [0..1]
End All
</VRPTx:struct_conn_type>
</...>
Schema Component Representation
<xsd:complexType name="struct_conn_typeType">
<xsd:sequence>
<xsd:element name="struct_conn_type" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="criteria" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="reference" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" use="required">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="covale"/>
<xsd:enumeration value="disulf"/>
<xsd:enumeration value="hydrog"/>
<xsd:enumeration value="metalc"/>
<xsd:enumeration value="mismat"/>
<xsd:enumeration value="saltbr"/>
<xsd:enumeration value="modres"/>
<xsd:enumeration value="covale_base"/>
<xsd:enumeration value="covale_sugar"/>
<xsd:enumeration value="covale_phosphate"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_mon_detailsType

Super-types: None
Sub-types: None
Name struct_mon_detailsType
Abstract no
Documentation Data items in the STRUCT_MON_DETAILS category record details about specifics of calculations summarized in data items in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can include the coefficients used in map calculations, the radii used for including points in a calculation and so on.
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_mon_details.html.
XML Instance Representation
<...>
<VRPTx:struct_mon_details
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:RSCC> xsd:string </VRPTx:RSCC> [0..1]
<VRPTx:RSR> xsd:string </VRPTx:RSR> [0..1]
<VRPTx:prot_cis
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:prot_cis>
End All
</VRPTx:struct_mon_details>
</...>
Schema Component Representation
<xsd:complexType name="struct_mon_detailsType">
<xsd:sequence>
<xsd:element name="struct_mon_details" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="RSCC" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="prot_cis" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_mon_nuclType

Super-types: None
Sub-types: None
Name struct_mon_nuclType
Abstract no
Documentation Data items in the STRUCT_MON_NUCL category record details about structural properties of a nucleic acid when analyzed at the monomer level. Analogous data items for proteins are given in the STRUCT_MON_PROT category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category. Example 1 - based on NDB structure BDL028. <VRPTx:struct_mon_nuclCategory> <VRPTx:struct_mon_nucl pdbx_id="1"> <VRPTx:alpha xsi:nil="true" /> <VRPTx:beta xsi:nil="true" /> <VRPTx:delta>131.9</VRPTx:delta> <VRPTx:epsilon>222.1</VRPTx:epsilon> <VRPTx:gamma>29.9</VRPTx:gamma> <VRPTx:label_alt_id>A</VRPTx:label_alt_id> <VRPTx:label_asym_id>A</VRPTx:label_asym_id> <VRPTx:label_comp_id>C</VRPTx:label_comp_id> <VRPTx:label_seq_id>1</VRPTx:label_seq_id> <VRPTx:zeta>174.2</VRPTx:zeta> </VRPTx:struct_mon_nucl> <VRPTx:struct_mon_nucl pdbx_id="2"> <VRPTx:alpha>334.0</VRPTx:alpha> <VRPTx:beta>130.6</VRPTx:beta> <VRPTx:delta>125.6</VRPTx:delta> <VRPTx:epsilon>167.6</VRPTx:epsilon> <VRPTx:gamma>33.1</VRPTx:gamma> <VRPTx:label_alt_id>A</VRPTx:label_alt_id> <VRPTx:label_asym_id>A</VRPTx:label_asym_id> <VRPTx:label_comp_id>G</VRPTx:label_comp_id> <VRPTx:label_seq_id>2</VRPTx:label_seq_id> <VRPTx:zeta>270.9</VRPTx:zeta> </VRPTx:struct_mon_nucl> <VRPTx:struct_mon_nucl pdbx_id="3"> <VRPTx:alpha>258.2</VRPTx:alpha> <VRPTx:beta>178.7</VRPTx:beta> <VRPTx:delta>114.6</VRPTx:delta> <VRPTx:epsilon>216.6</VRPTx:epsilon> <VRPTx:gamma>101.0</VRPTx:gamma> <VRPTx:label_alt_id>A</VRPTx:label_alt_id> <VRPTx:label_asym_id>A</VRPTx:label_asym_id> <VRPTx:label_comp_id>T</VRPTx:label_comp_id> <VRPTx:label_seq_id>3</VRPTx:label_seq_id> <VRPTx:zeta>259.3</VRPTx:zeta> </VRPTx:struct_mon_nucl> </VRPTx:struct_mon_nuclCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_mon_nucl.html.
XML Instance Representation
<...>
<VRPTx:struct_mon_nucl
pdbx_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:P
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:P>
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:RSCC_all> xsd:decimal </VRPTx:RSCC_all> [0..1]
<VRPTx:RSCC_base> xsd:decimal </VRPTx:RSCC_base> [0..1]
<VRPTx:RSCC_phos> xsd:decimal </VRPTx:RSCC_phos> [0..1]
<VRPTx:RSCC_sugar> xsd:decimal </VRPTx:RSCC_sugar> [0..1]
<VRPTx:RSR_all> xsd:decimal </VRPTx:RSR_all> [0..1]
<VRPTx:RSR_base> xsd:decimal </VRPTx:RSR_base> [0..1]
<VRPTx:RSR_phos> xsd:decimal </VRPTx:RSR_phos> [0..1]
<VRPTx:RSR_sugar> xsd:decimal </VRPTx:RSR_sugar> [0..1]
<VRPTx:alpha
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:alpha>
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:beta
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:beta>
<VRPTx:chi1
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:chi1>
<VRPTx:chi2
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:chi2>
<VRPTx:delta
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:delta>
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:epsilon
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:epsilon>
<VRPTx:gamma
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:gamma>
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [0..1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [0..1]
<VRPTx:label_seq_id> xsd:string </VRPTx:label_seq_id> [0..1]
<VRPTx:mean_B_all> xsd:decimal </VRPTx:mean_B_all> [0..1]
<VRPTx:mean_B_base> xsd:decimal </VRPTx:mean_B_base> [0..1]
<VRPTx:mean_B_phos> xsd:decimal </VRPTx:mean_B_phos> [0..1]
<VRPTx:mean_B_sugar> xsd:decimal </VRPTx:mean_B_sugar> [0..1]
<VRPTx:nu0
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:nu0>
<VRPTx:nu1
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:nu1>
<VRPTx:nu2
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:nu2>
<VRPTx:nu3
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:nu3>
<VRPTx:nu4
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:nu4>
<VRPTx:pdbx_RNA_pucker_outlier_flag> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:pdbx_RNA_pucker_outlier_flag> [0..1]
<VRPTx:pdbx_RNA_suite> xsd:string (value comes from list: {'NonRotameric'|'Rotameric'|'Triaged/NotBinned'}) </VRPTx:pdbx_RNA_suite> [0..1]
<VRPTx:pdbx_RNA_suiteness_score> xsd:decimal </VRPTx:pdbx_RNA_suiteness_score> [0..1]
<VRPTx:tau0
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:tau0>
<VRPTx:tau1
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:tau1>
<VRPTx:tau2
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:tau2>
<VRPTx:tau3
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:tau3>
<VRPTx:tau4
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:tau4>
<VRPTx:taum
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:taum>
<VRPTx:zeta
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:zeta>
End All
</VRPTx:struct_mon_nucl>
</...>
Schema Component Representation
<xsd:complexType name="struct_mon_nuclType">
<xsd:sequence>
<xsd:element name="struct_mon_nucl" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="P" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="RSCC_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSCC_base" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSCC_phos" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSCC_sugar" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_base" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_phos" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_sugar" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="alpha" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beta" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="chi1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="chi2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="delta" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="epsilon" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="gamma" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_B_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_B_base" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_B_phos" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_B_sugar" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="nu0" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="nu1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="nu2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="nu3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="nu4" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_RNA_pucker_outlier_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_RNA_suite" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="NonRotameric"/>
<xsd:enumeration value="Rotameric"/>
<xsd:enumeration value="Triaged/NotBinned"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_RNA_suiteness_score" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="tau0" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="tau1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="tau2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="tau3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="tau4" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="taum" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="zeta" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="pdbx_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
top

Complex Type: struct_mon_protType

Super-types: None
Sub-types: None
Name struct_mon_protType
Abstract no
Documentation Data items in the STRUCT_MON_PROT category record details about structural properties of a protein when analyzed at the monomer level. Analogous data items for nucleic acids are given in the STRUCT_MON_NUCL category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category. Example 1 - based on laboratory records for protein NS1. This example provides details for residue ARG 35. <VRPTx:struct_mon_protCategory> <VRPTx:struct_mon_prot pdbx_id="1"> <VRPTx:RSCC_all>0.90</VRPTx:RSCC_all> <VRPTx:RSR_all>0.18</VRPTx:RSR_all> <VRPTx:chi1>-67.9</VRPTx:chi1> <VRPTx:chi2>-174.7</VRPTx:chi2> <VRPTx:chi3>-67.7</VRPTx:chi3> <VRPTx:chi4>-86.3</VRPTx:chi4> <VRPTx:chi5>4.2</VRPTx:chi5> <VRPTx:label_alt_id>A</VRPTx:label_alt_id> <VRPTx:label_asym_id>A</VRPTx:label_asym_id> <VRPTx:label_comp_id>ARG</VRPTx:label_comp_id> <VRPTx:label_seq_id>35</VRPTx:label_seq_id> <VRPTx:mean_B_all>30.0</VRPTx:mean_B_all> <VRPTx:mean_B_main>25.0</VRPTx:mean_B_main> <VRPTx:mean_B_side>35.1</VRPTx:mean_B_side> <VRPTx:omega>180.1</VRPTx:omega> <VRPTx:phi>-60.3</VRPTx:phi> <VRPTx:psi>-46.0</VRPTx:psi> </VRPTx:struct_mon_prot> </VRPTx:struct_mon_protCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_mon_prot.html.
XML Instance Representation
<...>
<VRPTx:struct_mon_prot
pdbx_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:PDB_model_num> xsd:int </VRPTx:PDB_model_num> [1]
<VRPTx:RSCC_all> xsd:decimal </VRPTx:RSCC_all> [0..1]
<VRPTx:RSCC_main> xsd:decimal </VRPTx:RSCC_main> [0..1]
<VRPTx:RSCC_side> xsd:decimal </VRPTx:RSCC_side> [0..1]
<VRPTx:RSR_all> xsd:decimal </VRPTx:RSR_all> [0..1]
<VRPTx:RSR_main> xsd:decimal </VRPTx:RSR_main> [0..1]
<VRPTx:RSR_side> xsd:decimal </VRPTx:RSR_side> [0..1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:chi1
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:chi1>
<VRPTx:chi2
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:chi2>
<VRPTx:chi3
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:chi3>
<VRPTx:chi4
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:chi4>
<VRPTx:chi5
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:chi5>
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [0..1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [0..1]
<VRPTx:label_seq_id> xsd:string </VRPTx:label_seq_id> [0..1]
<VRPTx:mean_B_all> xsd:decimal </VRPTx:mean_B_all> [0..1]
<VRPTx:mean_B_main> xsd:decimal </VRPTx:mean_B_main> [0..1]
<VRPTx:mean_B_side> xsd:decimal </VRPTx:mean_B_side> [0..1]
<VRPTx:omega
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:omega>
<VRPTx:pdbx_Ramachandran_region> xsd:string (value comes from list: {'Favored'|'Allowed'|'OUTLIER'}) </VRPTx:pdbx_Ramachandran_region> [0..1]
<VRPTx:pdbx_flippable_side_chain> xsd:string (value comes from list: {'Y'|'N'}) </VRPTx:pdbx_flippable_side_chain> [0..1]
<VRPTx:pdbx_rotamer> xsd:string </VRPTx:pdbx_rotamer> [0..1]
<VRPTx:phi
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:phi>
<VRPTx:psi
units="degrees [0..1]"> [0..1]
xsd:decimal
</VRPTx:psi>
End All
</VRPTx:struct_mon_prot>
</...>
Schema Component Representation
<xsd:complexType name="struct_mon_protType">
<xsd:sequence>
<xsd:element name="struct_mon_prot" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="RSCC_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSCC_main" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSCC_side" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_main" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="RSR_side" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="chi1" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="chi2" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="chi3" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="chi4" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="chi5" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_B_all" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_B_main" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mean_B_side" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="omega" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="pdbx_Ramachandran_region" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Favored"/>
<xsd:enumeration value="Allowed"/>
<xsd:enumeration value="OUTLIER"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_flippable_side_chain" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_rotamer" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="phi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
<xsd:element name="psi" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base=" xsd:decimal ">
<xsd:attribute name="units" type=" xsd:string " fixed="degrees" use="optional"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
</xsd:all>
<xsd:attribute name="pdbx_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_mon_prot_cisType

Super-types: None
Sub-types: None
Name struct_mon_prot_cisType
Abstract no
Documentation Data items in the STRUCT_MON_PROT_CIS category identify monomers that have been found to have the peptide bond in the cis conformation. The criterion used to select residues to be designated as containing cis peptide bonds is given in attribute prot_cis in category struct_mon_details. Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield, Profy & Wilson [Science (1994), 264, 82-85]. <VRPTx:struct_mon_prot_cisCategory> <VRPTx:struct_mon_prot_cis pdbx_id="1"> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:label_asym_id>L</VRPTx:label_asym_id> <VRPTx:label_comp_id>PRO</VRPTx:label_comp_id> <VRPTx:label_seq_id>8</VRPTx:label_seq_id> <VRPTx:pdbx_PDB_model_num>1</VRPTx:pdbx_PDB_model_num> </VRPTx:struct_mon_prot_cis> <VRPTx:struct_mon_prot_cis pdbx_id="2"> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:label_asym_id>L</VRPTx:label_asym_id> <VRPTx:label_comp_id>PRO</VRPTx:label_comp_id> <VRPTx:label_seq_id>77</VRPTx:label_seq_id> <VRPTx:pdbx_PDB_model_num>1</VRPTx:pdbx_PDB_model_num> </VRPTx:struct_mon_prot_cis> <VRPTx:struct_mon_prot_cis pdbx_id="3"> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:label_asym_id>L</VRPTx:label_asym_id> <VRPTx:label_comp_id>PRO</VRPTx:label_comp_id> <VRPTx:label_seq_id>95</VRPTx:label_seq_id> <VRPTx:pdbx_PDB_model_num>1</VRPTx:pdbx_PDB_model_num> </VRPTx:struct_mon_prot_cis> <VRPTx:struct_mon_prot_cis pdbx_id="4"> <VRPTx:label_alt_id xsi:nil="true" /> <VRPTx:label_asym_id>L</VRPTx:label_asym_id> <VRPTx:label_comp_id>PRO</VRPTx:label_comp_id> <VRPTx:label_seq_id>141</VRPTx:label_seq_id> <VRPTx:pdbx_PDB_model_num>1</VRPTx:pdbx_PDB_model_num> </VRPTx:struct_mon_prot_cis> </VRPTx:struct_mon_prot_cisCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_mon_prot_cis.html.
XML Instance Representation
<...>
<VRPTx:struct_mon_prot_cis
pdbx_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [1]
<VRPTx:label_seq_id> xsd:string </VRPTx:label_seq_id> [1]
<VRPTx:pdbx_PDB_ins_code> xsd:string </VRPTx:pdbx_PDB_ins_code> [0..1]
<VRPTx:pdbx_PDB_ins_code_2> xsd:string </VRPTx:pdbx_PDB_ins_code_2> [0..1]
<VRPTx:pdbx_PDB_model_num> xsd:int </VRPTx:pdbx_PDB_model_num> [1]
<VRPTx:pdbx_auth_asym_id_2> xsd:string </VRPTx:pdbx_auth_asym_id_2> [0..1]
<VRPTx:pdbx_auth_comp_id_2> xsd:string </VRPTx:pdbx_auth_comp_id_2> [0..1]
<VRPTx:pdbx_auth_seq_id_2> xsd:string </VRPTx:pdbx_auth_seq_id_2> [0..1]
<VRPTx:pdbx_label_asym_id_2> xsd:string </VRPTx:pdbx_label_asym_id_2> [0..1]
<VRPTx:pdbx_label_comp_id_2> xsd:string </VRPTx:pdbx_label_comp_id_2> [0..1]
<VRPTx:pdbx_label_seq_id_2> xsd:int </VRPTx:pdbx_label_seq_id_2> [0..1]
<VRPTx:pdbx_omega_angle> xsd:string </VRPTx:pdbx_omega_angle> [0..1]
End All
</VRPTx:struct_mon_prot_cis>
</...>
Schema Component Representation
<xsd:complexType name="struct_mon_prot_cisType">
<xsd:sequence>
<xsd:element name="struct_mon_prot_cis" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="1" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdbx_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_PDB_ins_code_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_PDB_model_num" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdbx_auth_asym_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_comp_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_seq_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_label_asym_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_label_comp_id_2" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_label_seq_id_2" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_omega_angle" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="pdbx_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_ncs_domType

Super-types: None
Sub-types: None
Name struct_ncs_domType
Abstract no
Documentation Data items in the STRUCT_NCS_DOM category record information about the domains in an ensemble of domains related by one or more noncrystallographic symmetry operators. A domain need not correspond to a complete polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <VRPTx:struct_ncs_domCategory> <VRPTx:struct_ncs_dom id="d1" pdbx_ens_id="1"> <VRPTx:details>Chains A, B, and C</VRPTx:details> </VRPTx:struct_ncs_dom> <VRPTx:struct_ncs_dom id="d2" pdbx_ens_id="1"> <VRPTx:details>Chains D, E, and F</VRPTx:details> </VRPTx:struct_ncs_dom> </VRPTx:struct_ncs_domCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ncs_dom.html.
XML Instance Representation
<...>
<VRPTx:struct_ncs_dom
id=" xsd:string [1]"
pdbx_ens_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
End All
</VRPTx:struct_ncs_dom>
</...>
Schema Component Representation
<xsd:complexType name="struct_ncs_domType">
<xsd:sequence>
<xsd:element name="struct_ncs_dom" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="pdbx_ens_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_ncs_dom_limType

Super-types: None
Sub-types: None
Name struct_ncs_dom_limType
Abstract no
Documentation Data items in the STRUCT_NCS_DOM_LIM category identify the start and end points of polypeptide chain segments that form all or part of a domain in an ensemble of domains related by noncrystallographic symmetry. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <VRPTx:struct_ncs_dom_limCategory> <VRPTx:struct_ncs_dom_lim dom_id="d1" pdbx_component_id="1" pdbx_ens_id="1"> <VRPTx:beg_label_alt_id xsi:nil="true" /> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>PRO</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>1</VRPTx:beg_label_seq_id> <VRPTx:end_label_alt_id xsi:nil="true" /> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLY</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>29</VRPTx:end_label_seq_id> </VRPTx:struct_ncs_dom_lim> <VRPTx:struct_ncs_dom_lim dom_id="d1" pdbx_component_id="2" pdbx_ens_id="1"> <VRPTx:beg_label_alt_id xsi:nil="true" /> <VRPTx:beg_label_asym_id>B</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>PRO</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>31</VRPTx:beg_label_seq_id> <VRPTx:end_label_alt_id xsi:nil="true" /> <VRPTx:end_label_asym_id>B</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLY</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>59</VRPTx:end_label_seq_id> </VRPTx:struct_ncs_dom_lim> <VRPTx:struct_ncs_dom_lim dom_id="d1" pdbx_component_id="3" pdbx_ens_id="1"> <VRPTx:beg_label_alt_id xsi:nil="true" /> <VRPTx:beg_label_asym_id>C</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>PRO</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>61</VRPTx:beg_label_seq_id> <VRPTx:end_label_alt_id xsi:nil="true" /> <VRPTx:end_label_asym_id>B</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLY</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>89</VRPTx:end_label_seq_id> </VRPTx:struct_ncs_dom_lim> <VRPTx:struct_ncs_dom_lim dom_id="d2" pdbx_component_id="1" pdbx_ens_id="1"> <VRPTx:beg_label_alt_id xsi:nil="true" /> <VRPTx:beg_label_asym_id>D</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>PRO</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>91</VRPTx:beg_label_seq_id> <VRPTx:end_label_alt_id xsi:nil="true" /> <VRPTx:end_label_asym_id>D</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLY</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>119</VRPTx:end_label_seq_id> </VRPTx:struct_ncs_dom_lim> <VRPTx:struct_ncs_dom_lim dom_id="d2" pdbx_component_id="2" pdbx_ens_id="1"> <VRPTx:beg_label_alt_id xsi:nil="true" /> <VRPTx:beg_label_asym_id>E</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>PRO</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>121</VRPTx:beg_label_seq_id> <VRPTx:end_label_alt_id xsi:nil="true" /> <VRPTx:end_label_asym_id>E</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLY</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>149</VRPTx:end_label_seq_id> </VRPTx:struct_ncs_dom_lim> <VRPTx:struct_ncs_dom_lim dom_id="d2" pdbx_component_id="3" pdbx_ens_id="1"> <VRPTx:beg_label_alt_id xsi:nil="true" /> <VRPTx:beg_label_asym_id>F</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>PRO</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>151</VRPTx:beg_label_seq_id> <VRPTx:end_label_alt_id xsi:nil="true" /> <VRPTx:end_label_asym_id>F</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>GLY</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>179</VRPTx:end_label_seq_id> </VRPTx:struct_ncs_dom_lim> </VRPTx:struct_ncs_dom_limCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ncs_dom_lim.html.
XML Instance Representation
<...>
<VRPTx:struct_ncs_dom_lim
dom_id=" xsd:string [1]"
pdbx_component_id=" xsd:int [1]"
pdbx_ens_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:beg_auth_asym_id> xsd:string </VRPTx:beg_auth_asym_id> [0..1]
<VRPTx:beg_auth_comp_id> xsd:string </VRPTx:beg_auth_comp_id> [0..1]
<VRPTx:beg_auth_seq_id> xsd:string </VRPTx:beg_auth_seq_id> [0..1]
<VRPTx:beg_label_alt_id> xsd:string </VRPTx:beg_label_alt_id> [0..1]
<VRPTx:beg_label_asym_id> xsd:string </VRPTx:beg_label_asym_id> [0..1]
<VRPTx:beg_label_comp_id> xsd:string </VRPTx:beg_label_comp_id> [0..1]
<VRPTx:beg_label_seq_id> xsd:int </VRPTx:beg_label_seq_id> [0..1]
<VRPTx:end_auth_asym_id> xsd:string </VRPTx:end_auth_asym_id> [0..1]
<VRPTx:end_auth_comp_id> xsd:string </VRPTx:end_auth_comp_id> [0..1]
<VRPTx:end_auth_seq_id> xsd:string </VRPTx:end_auth_seq_id> [0..1]
<VRPTx:end_label_alt_id> xsd:string </VRPTx:end_label_alt_id> [0..1]
<VRPTx:end_label_asym_id> xsd:string </VRPTx:end_label_asym_id> [0..1]
<VRPTx:end_label_comp_id> xsd:string </VRPTx:end_label_comp_id> [0..1]
<VRPTx:end_label_seq_id> xsd:int </VRPTx:end_label_seq_id> [0..1]
<VRPTx:pdbx_refine_code> xsd:decimal </VRPTx:pdbx_refine_code> [0..1]
<VRPTx:selection_details> xsd:string </VRPTx:selection_details> [0..1]
End All
</VRPTx:struct_ncs_dom_lim>
</...>
Schema Component Representation
<xsd:complexType name="struct_ncs_dom_limType">
<xsd:sequence>
<xsd:element name="struct_ncs_dom_lim" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="beg_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_seq_id" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_refine_code" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="selection_details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="dom_id" type=" xsd:string " use="required"/>
<xsd:attribute name="pdbx_component_id" type=" xsd:int " use="required"/>
<xsd:attribute name="pdbx_ens_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_ncs_ensType

Super-types: None
Sub-types: None
Name struct_ncs_ensType
Abstract no
Documentation Data items in the STRUCT_NCS_ENS category record information about ensembles of domains related by noncrystallographic symmetry. The point group of the ensemble when taken as a whole may be specified, as well as any special aspects of the ensemble that require description. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <VRPTx:struct_ncs_ensCategory> <VRPTx:struct_ncs_ens id="en1"> <VRPTx:details> The ensemble represents the pseudo-twofold symmetry between domains d1 and d2.</VRPTx:details> </VRPTx:struct_ncs_ens> </VRPTx:struct_ncs_ensCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ncs_ens.html.
XML Instance Representation
<...>
<VRPTx:struct_ncs_ens
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:point_group> xsd:string </VRPTx:point_group> [0..1]
End All
</VRPTx:struct_ncs_ens>
</...>
Schema Component Representation
<xsd:complexType name="struct_ncs_ensType">
<xsd:sequence>
<xsd:element name="struct_ncs_ens" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="point_group" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_ncs_ens_genType

Super-types: None
Sub-types: None
Name struct_ncs_ens_genType
Abstract no
Documentation Data items in the STRUCT_NCS_ENS_GEN category list domains related by a noncrystallographic symmetry operation and identify the operator. Example 1 - based on laboratory records for the collagen-like peptide, HYP-. <VRPTx:struct_ncs_ens_genCategory> <VRPTx:struct_ncs_ens_gen dom_id_1="d1" dom_id_2="d2" ens_id="en1" oper_id="1"></VRPTx:struct_ncs_ens_gen> </VRPTx:struct_ncs_ens_genCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ncs_ens_gen.html.
XML Instance Representation
<...>
<VRPTx:struct_ncs_ens_gen
dom_id_1=" xsd:string [1]"
dom_id_2=" xsd:string [1]"
ens_id=" xsd:string [1]"
oper_id=" xsd:int [1]"/> [0..*]
</...>
Schema Component Representation
<xsd:complexType name="struct_ncs_ens_genType">
<xsd:sequence>
<xsd:element name="struct_ncs_ens_gen" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:attribute name="dom_id_1" type=" xsd:string " use="required"/>
<xsd:attribute name="dom_id_2" type=" xsd:string " use="required"/>
<xsd:attribute name="ens_id" type=" xsd:string " use="required"/>
<xsd:attribute name="oper_id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_ncs_operType

Super-types: None
Sub-types: None
Name struct_ncs_operType
Abstract no
Documentation Data items in the STRUCT_NCS_OPER category describe the noncrystallographic symmetry operations. Each operator is specified as a matrix and a subsequent translation vector. Operators need not represent proper rotations. Example 1 - based on laboratory records for the protein NS1. <VRPTx:struct_ncs_operCategory> <VRPTx:struct_ncs_oper id="1"> <VRPTx:code>given</VRPTx:code> <VRPTx:details> Matrix and translation vector for pseudo-twofold operation.</VRPTx:details> <VRPTx:matrix11>0.247</VRPTx:matrix11> <VRPTx:matrix12>0.935</VRPTx:matrix12> <VRPTx:matrix13>0.256</VRPTx:matrix13> <VRPTx:matrix21>0.929</VRPTx:matrix21> <VRPTx:matrix22>0.153</VRPTx:matrix22> <VRPTx:matrix23>0.337</VRPTx:matrix23> <VRPTx:matrix31>0.276</VRPTx:matrix31> <VRPTx:matrix32>0.321</VRPTx:matrix32> <VRPTx:matrix33>-0.906</VRPTx:matrix33> <VRPTx:vector1>-8.253</VRPTx:vector1> <VRPTx:vector2>-11.743</VRPTx:vector2> <VRPTx:vector3>-1.782</VRPTx:vector3> </VRPTx:struct_ncs_oper> </VRPTx:struct_ncs_operCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ncs_oper.html.
XML Instance Representation
<...>
<VRPTx:struct_ncs_oper
id=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:code> xsd:string (value comes from list: {'given'|'generate'}) </VRPTx:code> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:matrix11> xsd:decimal </VRPTx:matrix11> [1]
<VRPTx:matrix12> xsd:decimal </VRPTx:matrix12> [1]
<VRPTx:matrix13> xsd:decimal </VRPTx:matrix13> [1]
<VRPTx:matrix21> xsd:decimal </VRPTx:matrix21> [1]
<VRPTx:matrix22> xsd:decimal </VRPTx:matrix22> [1]
<VRPTx:matrix23> xsd:decimal </VRPTx:matrix23> [1]
<VRPTx:matrix31> xsd:decimal </VRPTx:matrix31> [1]
<VRPTx:matrix32> xsd:decimal </VRPTx:matrix32> [1]
<VRPTx:matrix33> xsd:decimal </VRPTx:matrix33> [1]
<VRPTx:vector1> xsd:decimal </VRPTx:vector1> [1]
<VRPTx:vector2> xsd:decimal </VRPTx:vector2> [1]
<VRPTx:vector3> xsd:decimal </VRPTx:vector3> [1]
End All
</VRPTx:struct_ncs_oper>
</...>
Schema Component Representation
<xsd:complexType name="struct_ncs_operType">
<xsd:sequence>
<xsd:element name="struct_ncs_oper" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="code" minOccurs="1" maxOccurs="1">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="given"/>
<xsd:enumeration value="generate"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="matrix11" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="matrix12" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="matrix13" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="matrix21" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="matrix22" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="matrix23" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="matrix31" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="matrix32" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="matrix33" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="vector1" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="vector2" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
<xsd:element name="vector3" type=" xsd:decimal " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_refType

Super-types: None
Sub-types: None
Name struct_refType
Abstract no
Documentation Data items in the STRUCT_REF category allow the author of a data block to relate the entities or biological units described in the data block to information archived in external databases. For references to the sequence of a polymer, the value of the data item attribute seq_align in category struct_ref is used to indicate whether the correspondence between the sequence of the entity or biological unit in the data block and the sequence in the referenced database entry is 'complete' or 'partial'. If this value is 'partial', the region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. Similarly, the value of attribute seq_dif in category struct_ref is used to indicate whether the two sequences contain point differences. If the value is 'yes', the differences may be identified and annotated using data items in the STRUCT_REF_SEQ_DIF category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:struct_refCategory> <VRPTx:struct_ref id="1"> <VRPTx:biol_id xsi:nil="true" /> <VRPTx:db_code>12345</VRPTx:db_code> <VRPTx:db_name>Genbank</VRPTx:db_name> <VRPTx:details xsi:nil="true" /> <VRPTx:entity_id>1</VRPTx:entity_id> <VRPTx:seq_align>entire</VRPTx:seq_align> <VRPTx:seq_dif>yes</VRPTx:seq_dif> </VRPTx:struct_ref> <VRPTx:struct_ref id="2"> <VRPTx:biol_id>2</VRPTx:biol_id> <VRPTx:db_code>1ABC</VRPTx:db_code> <VRPTx:db_name>PDB</VRPTx:db_name> <VRPTx:details> The structure of the closely related compound, isobutyryl-pepstatin (pepstatin A) in complex with rhizopuspepsin</VRPTx:details> <VRPTx:entity_id xsi:nil="true" /> <VRPTx:seq_align xsi:nil="true" /> <VRPTx:seq_dif xsi:nil="true" /> </VRPTx:struct_ref> </VRPTx:struct_refCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ref.html.
XML Instance Representation
<...>
<VRPTx:struct_ref
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:biol_id> xsd:string </VRPTx:biol_id> [0..1]
<VRPTx:db_code> xsd:string </VRPTx:db_code> [1]
<VRPTx:db_name> xsd:string </VRPTx:db_name> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:entity_id> xsd:string </VRPTx:entity_id> [1]
<VRPTx:pdbx_align_begin> xsd:string </VRPTx:pdbx_align_begin> [0..1]
<VRPTx:pdbx_align_end> xsd:string </VRPTx:pdbx_align_end> [0..1]
<VRPTx:pdbx_db_accession> xsd:string </VRPTx:pdbx_db_accession> [0..1]
<VRPTx:pdbx_db_isoform> xsd:string </VRPTx:pdbx_db_isoform> [0..1]
<VRPTx:pdbx_seq_one_letter_code> xsd:string </VRPTx:pdbx_seq_one_letter_code> [0..1]
<VRPTx:seq_align> xsd:string (value comes from list: {'complete'|'partial'}) </VRPTx:seq_align> [0..1]
<VRPTx:seq_dif> xsd:string (value comes from list: {'no'|'n'|'yes'|'y'}) </VRPTx:seq_dif> [0..1]
End All
</VRPTx:struct_ref>
</...>
Schema Component Representation
<xsd:complexType name="struct_refType">
<xsd:sequence>
<xsd:element name="struct_ref" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="biol_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="db_code" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="db_name" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="entity_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdbx_align_begin" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_align_end" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_db_accession" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_db_isoform" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_seq_one_letter_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="seq_align" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="complete"/>
<xsd:enumeration value="partial"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="seq_dif" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="no"/>
<xsd:enumeration value="n"/>
<xsd:enumeration value="yes"/>
<xsd:enumeration value="y"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_ref_seqType

Super-types: None
Sub-types: None
Name struct_ref_seqType
Abstract no
Documentation Data items in the STRUCT_REF_SEQ category provide a mechanism for indicating and annotating a region (or regions) of alignment between the sequence of an entity or biological unit described in the data block and the sequence in the referenced database entry. Example 1 - based on the sequence alignment of CHER from M. xantus (36 to 288) and CHER from S. typhimurium (18 to 276). <VRPTx:struct_ref_seqCategory> <VRPTx:struct_ref_seq align_id="alg1"> <VRPTx:db_align_beg>18</VRPTx:db_align_beg> <VRPTx:db_align_end>276</VRPTx:db_align_end> <VRPTx:details> The alignment contains 3 gaps larger than 2 residues</VRPTx:details> <VRPTx:ref_id>seqdb1</VRPTx:ref_id> <VRPTx:seq_align_beg>36</VRPTx:seq_align_beg> <VRPTx:seq_align_end>288</VRPTx:seq_align_end> </VRPTx:struct_ref_seq> </VRPTx:struct_ref_seqCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ref_seq.html.
XML Instance Representation
<...>
<VRPTx:struct_ref_seq
align_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:db_align_beg> xsd:int </VRPTx:db_align_beg> [1]
<VRPTx:db_align_end> xsd:int </VRPTx:db_align_end> [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:pdbx_PDB_id_code> xsd:string </VRPTx:pdbx_PDB_id_code> [0..1]
<VRPTx:pdbx_auth_seq_align_beg> xsd:string </VRPTx:pdbx_auth_seq_align_beg> [0..1]
<VRPTx:pdbx_auth_seq_align_end> xsd:string </VRPTx:pdbx_auth_seq_align_end> [0..1]
<VRPTx:pdbx_db_accession> xsd:string </VRPTx:pdbx_db_accession> [0..1]
<VRPTx:pdbx_db_align_beg_ins_code> xsd:string </VRPTx:pdbx_db_align_beg_ins_code> [0..1]
<VRPTx:pdbx_db_align_end_ins_code> xsd:string </VRPTx:pdbx_db_align_end_ins_code> [0..1]
<VRPTx:pdbx_seq_align_beg_ins_code> xsd:string </VRPTx:pdbx_seq_align_beg_ins_code> [0..1]
<VRPTx:pdbx_seq_align_end_ins_code> xsd:string </VRPTx:pdbx_seq_align_end_ins_code> [0..1]
<VRPTx:pdbx_strand_id> xsd:string </VRPTx:pdbx_strand_id> [0..1]
<VRPTx:ref_id> xsd:string </VRPTx:ref_id> [1]
<VRPTx:seq_align_beg> xsd:int </VRPTx:seq_align_beg> [1]
<VRPTx:seq_align_end> xsd:int </VRPTx:seq_align_end> [1]
End All
</VRPTx:struct_ref_seq>
</...>
Schema Component Representation
<xsd:complexType name="struct_ref_seqType">
<xsd:sequence>
<xsd:element name="struct_ref_seq" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="db_align_beg" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="db_align_end" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_PDB_id_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_seq_align_beg" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_seq_align_end" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_db_accession" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_db_align_beg_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_db_align_end_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_seq_align_beg_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_seq_align_end_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_strand_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="ref_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="seq_align_beg" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
<xsd:element name="seq_align_end" type=" xsd:int " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="align_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_ref_seq_difType

Super-types: None
Sub-types: None
Name struct_ref_seq_difType
Abstract no
Documentation Data items in the STRUCT_REF_SEQ_DIF category provide a mechanism for indicating and annotating point differences between the sequence of the entity or biological unit described in the data block and the sequence of the referenced database entry. Example 1 - based on laboratory records for CAP-DNA complex. <VRPTx:struct_ref_seq_difCategory> <VRPTx:struct_ref_seq_dif pdbx_ordinal="1"> <VRPTx:align_id>algn2</VRPTx:align_id> <VRPTx:db_mon_id>GLU</VRPTx:db_mon_id> <VRPTx:details> A point mutation was introduced in the CAP at position 181 substituting PHE for GLU.</VRPTx:details> <VRPTx:mon_id>PHE</VRPTx:mon_id> <VRPTx:seq_num>181</VRPTx:seq_num> </VRPTx:struct_ref_seq_dif> </VRPTx:struct_ref_seq_difCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_ref_seq_dif.html.
XML Instance Representation
<...>
<VRPTx:struct_ref_seq_dif
pdbx_ordinal=" xsd:int [1]"> [0..*]
Start All [1]
<VRPTx:align_id> xsd:string </VRPTx:align_id> [1]
<VRPTx:db_mon_id> xsd:string </VRPTx:db_mon_id> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:mon_id> xsd:string </VRPTx:mon_id> [0..1]
<VRPTx:pdbx_auth_seq_num> xsd:string </VRPTx:pdbx_auth_seq_num> [0..1]
<VRPTx:pdbx_pdb_id_code> xsd:string </VRPTx:pdbx_pdb_id_code> [0..1]
<VRPTx:pdbx_pdb_ins_code> xsd:string </VRPTx:pdbx_pdb_ins_code> [0..1]
<VRPTx:pdbx_pdb_strand_id> xsd:string </VRPTx:pdbx_pdb_strand_id> [0..1]
<VRPTx:pdbx_seq_db_accession_code> xsd:string </VRPTx:pdbx_seq_db_accession_code> [0..1]
<VRPTx:pdbx_seq_db_name> xsd:string </VRPTx:pdbx_seq_db_name> [0..1]
<VRPTx:pdbx_seq_db_seq_num> xsd:string </VRPTx:pdbx_seq_db_seq_num> [0..1]
<VRPTx:seq_num> xsd:int </VRPTx:seq_num> [0..1]
End All
</VRPTx:struct_ref_seq_dif>
</...>
Schema Component Representation
<xsd:complexType name="struct_ref_seq_difType">
<xsd:sequence>
<xsd:element name="struct_ref_seq_dif" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="align_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="db_mon_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="mon_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_seq_num" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_pdb_id_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_pdb_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_pdb_strand_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_seq_db_accession_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_seq_db_name" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_seq_db_seq_num" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="seq_num" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="pdbx_ordinal" type=" xsd:int " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_sheetType

Super-types: None
Sub-types: None
Name struct_sheetType
Abstract no
Documentation Data items in the STRUCT_SHEET category record details about the beta-sheets. Example 1 - simple beta-barrel. N O N O N O N O N O N O 10--11--12--13--14--15--16--17--18--19--20 strand_a N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 30--31--32--33--34--35--36--37--38--39--40 strand_b N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 50--51--52--53--54--55--56--57--58--59--60 strand_c N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 70--71--72--73--74--75--76--77--78--79--80 strand_d N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 90--91--92--93--94--95--96--97--98--99-100 strand_e N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 110-111-112-113-114-115-116-117-118-119-120 strand_f N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 130-131-132-133-134-135-136-137-138-139-140 strand_g N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 150-151-152-153-154-155-156-157-158-159-160 strand_h N O N O N O N O N O / \ / \ / \ / \ / \ <VRPTx:struct_sheetCategory> <VRPTx:struct_sheet id="sheet_1"> <VRPTx:details xsi:nil="true" /> <VRPTx:number_strands>8</VRPTx:number_strands> <VRPTx:type>beta-barrel</VRPTx:type> </VRPTx:struct_sheet> </VRPTx:struct_sheetCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. N O N O N O N O -10--11--12--13--14--15--16--17--18-> strand_a N O N O N O N O N O | | | | | | | | | | O N O N O N O N O N <-119-118-117-116-115-114-113-112-111-110- strand_b O N O N O N O N O N \ / \ / \ / \ / \ O N O N O N O N O N O N <-41--40--39--38--37--36--35--34--33--32--31--30- strand_c O N O N O N O N O N O N | | | | | | | | | | | | N O N O N O N O N O N O strand_d1 -50--51--52-> -90--91--92--93--95--95--96--97-> strand_d2 N O N O N O N O N O | | | | | | | | | | | | O N O N O N O N O N O N <-80--79--78--77--76--75--74--73--72--71--70- strand_e O N O N O N O N O N <VRPTx:struct_sheetCategory> <VRPTx:struct_sheet id="sheet_2"> <VRPTx:details>strand_d is in two pieces</VRPTx:details> <VRPTx:number_strands>5</VRPTx:number_strands> <VRPTx:type>five stranded, mixed-sense</VRPTx:type> </VRPTx:struct_sheet> </VRPTx:struct_sheetCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_sheet.html.
XML Instance Representation
<...>
<VRPTx:struct_sheet
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:number_strands> xsd:int </VRPTx:number_strands> [0..1]
<VRPTx:type> xsd:string </VRPTx:type> [0..1]
End All
</VRPTx:struct_sheet>
</...>
Schema Component Representation
<xsd:complexType name="struct_sheetType">
<xsd:sequence>
<xsd:element name="struct_sheet" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="number_strands" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="type" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_sheet_hbondType

Super-types: None
Sub-types: None
Name struct_sheet_hbondType
Abstract no
Documentation Data items in the STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta- sheet. It is necessary to treat hydrogen bonding independently of the designation of ranges, because the hydrogen bonding may begin in different places for the interactions of a given strand with the one preceding it and the one following it in the sheet. Example 1 - simple beta-barrel. <VRPTx:struct_sheet_hbondCategory> <VRPTx:struct_sheet_hbond range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_1"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>11</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>19</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>30</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>40</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_1"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>31</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>39</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>50</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>60</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_c" range_id_2="strand_d" sheet_id="sheet_1"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>51</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>59</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>70</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>80</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_d" range_id_2="strand_e" sheet_id="sheet_1"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>71</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>89</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>90</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>100</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_e" range_id_2="strand_f" sheet_id="sheet_1"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>91</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>99</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>110</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>120</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_f" range_id_2="strand_g" sheet_id="sheet_1"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>111</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>119</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>130</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>140</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_g" range_id_2="strand_h" sheet_id="sheet_1"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>131</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>139</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>150</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>160</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_h" range_id_2="strand_a" sheet_id="sheet_1"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>151</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>159</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>10</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>180</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> </VRPTx:struct_sheet_hbondCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. <VRPTx:struct_sheet_hbondCategory> <VRPTx:struct_sheet_hbond range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_2"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>20</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>18</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>119</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>111</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_2"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>110</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>N</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>118</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>33</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>O</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>41</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_c" range_id_2="strand_d1" sheet_id="sheet_2"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>38</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>40</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>52</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>50</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_c" range_id_2="strand_d2" sheet_id="sheet_2"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>30</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>36</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>96</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>90</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_d1" range_id_2="strand_e" sheet_id="sheet_2"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>51</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>51</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>80</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>80</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> <VRPTx:struct_sheet_hbond range_id_1="strand_d2" range_id_2="strand_e" sheet_id="sheet_2"> <VRPTx:range_1_beg_label_atom_id>N</VRPTx:range_1_beg_label_atom_id> <VRPTx:range_1_beg_label_seq_id>91</VRPTx:range_1_beg_label_seq_id> <VRPTx:range_1_end_label_atom_id>O</VRPTx:range_1_end_label_atom_id> <VRPTx:range_1_end_label_seq_id>97</VRPTx:range_1_end_label_seq_id> <VRPTx:range_2_beg_label_atom_id>O</VRPTx:range_2_beg_label_atom_id> <VRPTx:range_2_beg_label_seq_id>76</VRPTx:range_2_beg_label_seq_id> <VRPTx:range_2_end_label_atom_id>N</VRPTx:range_2_end_label_atom_id> <VRPTx:range_2_end_label_seq_id>70</VRPTx:range_2_end_label_seq_id> </VRPTx:struct_sheet_hbond> </VRPTx:struct_sheet_hbondCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_sheet_hbond.html.
XML Instance Representation
<...>
<VRPTx:struct_sheet_hbond
range_id_1=" xsd:string [1]"
range_id_2=" xsd:string [1]"
sheet_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:pdbx_range_1_beg_PDB_ins_code> xsd:string </VRPTx:pdbx_range_1_beg_PDB_ins_code> [0..1]
<VRPTx:pdbx_range_1_beg_auth_asym_id> xsd:string </VRPTx:pdbx_range_1_beg_auth_asym_id> [0..1]
<VRPTx:pdbx_range_1_beg_auth_comp_id> xsd:string </VRPTx:pdbx_range_1_beg_auth_comp_id> [0..1]
<VRPTx:pdbx_range_1_beg_label_asym_id> xsd:string </VRPTx:pdbx_range_1_beg_label_asym_id> [0..1]
<VRPTx:pdbx_range_1_beg_label_comp_id> xsd:string </VRPTx:pdbx_range_1_beg_label_comp_id> [0..1]
<VRPTx:pdbx_range_1_end_PDB_ins_code> xsd:string </VRPTx:pdbx_range_1_end_PDB_ins_code> [0..1]
<VRPTx:pdbx_range_1_end_auth_asym_id> xsd:string </VRPTx:pdbx_range_1_end_auth_asym_id> [0..1]
<VRPTx:pdbx_range_1_end_auth_comp_id> xsd:string </VRPTx:pdbx_range_1_end_auth_comp_id> [0..1]
<VRPTx:pdbx_range_1_end_label_asym_id> xsd:string </VRPTx:pdbx_range_1_end_label_asym_id> [0..1]
<VRPTx:pdbx_range_1_end_label_comp_id> xsd:string </VRPTx:pdbx_range_1_end_label_comp_id> [0..1]
<VRPTx:pdbx_range_2_beg_PDB_ins_code> xsd:string </VRPTx:pdbx_range_2_beg_PDB_ins_code> [0..1]
<VRPTx:pdbx_range_2_beg_label_asym_id> xsd:string </VRPTx:pdbx_range_2_beg_label_asym_id> [0..1]
<VRPTx:pdbx_range_2_beg_label_comp_id> xsd:string </VRPTx:pdbx_range_2_beg_label_comp_id> [0..1]
<VRPTx:pdbx_range_2_end_label_asym_id> xsd:string </VRPTx:pdbx_range_2_end_label_asym_id> [0..1]
<VRPTx:pdbx_range_2_end_label_comp_id> xsd:string </VRPTx:pdbx_range_2_end_label_comp_id> [0..1]
<VRPTx:pdbx_range_2_end_label_ins_code> xsd:string </VRPTx:pdbx_range_2_end_label_ins_code> [0..1]
<VRPTx:range_1_beg_auth_atom_id> xsd:string </VRPTx:range_1_beg_auth_atom_id> [0..1]
<VRPTx:range_1_beg_auth_seq_id> xsd:string </VRPTx:range_1_beg_auth_seq_id> [0..1]
<VRPTx:range_1_beg_label_atom_id> xsd:string </VRPTx:range_1_beg_label_atom_id> [1]
<VRPTx:range_1_beg_label_seq_id> xsd:string </VRPTx:range_1_beg_label_seq_id> [1]
<VRPTx:range_1_end_auth_atom_id> xsd:string </VRPTx:range_1_end_auth_atom_id> [0..1]
<VRPTx:range_1_end_auth_seq_id> xsd:string </VRPTx:range_1_end_auth_seq_id> [0..1]
<VRPTx:range_1_end_label_atom_id> xsd:string </VRPTx:range_1_end_label_atom_id> [1]
<VRPTx:range_1_end_label_seq_id> xsd:string </VRPTx:range_1_end_label_seq_id> [1]
<VRPTx:range_2_beg_auth_atom_id> xsd:string </VRPTx:range_2_beg_auth_atom_id> [0..1]
<VRPTx:range_2_beg_auth_seq_id> xsd:string </VRPTx:range_2_beg_auth_seq_id> [0..1]
<VRPTx:range_2_beg_label_atom_id> xsd:string </VRPTx:range_2_beg_label_atom_id> [1]
<VRPTx:range_2_beg_label_seq_id> xsd:string </VRPTx:range_2_beg_label_seq_id> [1]
<VRPTx:range_2_end_auth_atom_id> xsd:string </VRPTx:range_2_end_auth_atom_id> [0..1]
<VRPTx:range_2_end_auth_seq_id> xsd:string </VRPTx:range_2_end_auth_seq_id> [0..1]
<VRPTx:range_2_end_label_atom_id> xsd:string </VRPTx:range_2_end_label_atom_id> [1]
<VRPTx:range_2_end_label_seq_id> xsd:string </VRPTx:range_2_end_label_seq_id> [1]
End All
</VRPTx:struct_sheet_hbond>
</...>
Schema Component Representation
<xsd:complexType name="struct_sheet_hbondType">
<xsd:sequence>
<xsd:element name="struct_sheet_hbond" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="pdbx_range_1_beg_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_1_beg_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_1_beg_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_1_beg_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_1_beg_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_1_end_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_1_end_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_1_end_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_1_end_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_1_end_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_2_beg_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_2_beg_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_2_beg_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_2_end_label_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_2_end_label_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_range_2_end_label_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_beg_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_beg_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_beg_label_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_1_beg_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_1_end_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_end_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_1_end_label_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_1_end_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_2_beg_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_beg_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_beg_label_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_2_beg_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_2_end_auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_end_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="range_2_end_label_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="range_2_end_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="range_id_1" type=" xsd:string " use="required"/>
<xsd:attribute name="range_id_2" type=" xsd:string " use="required"/>
<xsd:attribute name="sheet_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_sheet_orderType

Super-types: None
Sub-types: None
Name struct_sheet_orderType
Abstract no
Documentation Data items in the STRUCT_SHEET_ORDER category record details about the order of the residue ranges that form a beta-sheet. All order links are pairwise and the specified pairs are assumed to be adjacent to one another in the sheet. These data items are an alternative to the STRUCT_SHEET_TOPOLOGY data items and they allow all manner of sheets to be described. Example 1 - simple beta-barrel. <VRPTx:struct_sheet_orderCategory> <VRPTx:struct_sheet_order range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_c" range_id_2="strand_d" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_d" range_id_2="strand_e" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_e" range_id_2="strand_f" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_f" range_id_2="strand_g" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_g" range_id_2="strand_h" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_h" range_id_2="strand_a" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_order> </VRPTx:struct_sheet_orderCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. <VRPTx:struct_sheet_orderCategory> <VRPTx:struct_sheet_order range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_2"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_2"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_c" range_id_2="strand_d1" sheet_id="sheet_2"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_c" range_id_2="strand_d2" sheet_id="sheet_2"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_d1" range_id_2="strand_e" sheet_id="sheet_2"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_order> <VRPTx:struct_sheet_order range_id_1="strand_d2" range_id_2="strand_e" sheet_id="sheet_2"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_order> </VRPTx:struct_sheet_orderCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_sheet_order.html.
XML Instance Representation
<...>
<VRPTx:struct_sheet_order
range_id_1=" xsd:string [1]"
range_id_2=" xsd:string [1]"
sheet_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:offset> xsd:int </VRPTx:offset> [0..1]
<VRPTx:sense> xsd:string (value comes from list: {'parallel'|'anti-parallel'}) </VRPTx:sense> [0..1]
End All
</VRPTx:struct_sheet_order>
</...>
Schema Component Representation
<xsd:complexType name="struct_sheet_orderType">
<xsd:sequence>
<xsd:element name="struct_sheet_order" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="offset" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sense" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="parallel"/>
<xsd:enumeration value="anti-parallel"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="range_id_1" type=" xsd:string " use="required"/>
<xsd:attribute name="range_id_2" type=" xsd:string " use="required"/>
<xsd:attribute name="sheet_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_sheet_rangeType

Super-types: None
Sub-types: None
Name struct_sheet_rangeType
Abstract no
Documentation Data items in the STRUCT_SHEET_RANGE category record details about the residue ranges that form a beta-sheet. Residues are included in a range if they made beta-sheet-type hydrogen-bonding interactions with at least one adjacent strand and if there are at least two residues in the range. Example 1 - simple beta-barrel. <VRPTx:struct_sheet_rangeCategory> <VRPTx:struct_sheet_range id="strand_a" sheet_id="sheet_1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>20</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>30</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_b" sheet_id="sheet_1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>40</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>50</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_c" sheet_id="sheet_1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>60</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>70</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_d" sheet_id="sheet_1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>80</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>90</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_e" sheet_id="sheet_1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>100</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>110</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_f" sheet_id="sheet_1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>120</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>130</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_g" sheet_id="sheet_1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>140</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>150</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_h" sheet_id="sheet_1"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>160</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>170</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> </VRPTx:struct_sheet_rangeCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. <VRPTx:struct_sheet_rangeCategory> <VRPTx:struct_sheet_range id="strand_a" sheet_id="sheet_2"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>10</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>18</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_b" sheet_id="sheet_2"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>110</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>119</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_c" sheet_id="sheet_2"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>30</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>41</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_d1" sheet_id="sheet_2"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>50</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>52</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_d2" sheet_id="sheet_2"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>90</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>97</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> <VRPTx:struct_sheet_range id="strand_e" sheet_id="sheet_2"> <VRPTx:beg_label_asym_id>A</VRPTx:beg_label_asym_id> <VRPTx:beg_label_comp_id>ala</VRPTx:beg_label_comp_id> <VRPTx:beg_label_seq_id>70</VRPTx:beg_label_seq_id> <VRPTx:end_label_asym_id>A</VRPTx:end_label_asym_id> <VRPTx:end_label_comp_id>ala</VRPTx:end_label_comp_id> <VRPTx:end_label_seq_id>80</VRPTx:end_label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_sheet_range> </VRPTx:struct_sheet_rangeCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_sheet_range.html.
XML Instance Representation
<...>
<VRPTx:struct_sheet_range
id=" xsd:string [1]"
sheet_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:beg_auth_asym_id> xsd:string </VRPTx:beg_auth_asym_id> [0..1]
<VRPTx:beg_auth_comp_id> xsd:string </VRPTx:beg_auth_comp_id> [0..1]
<VRPTx:beg_auth_seq_id> xsd:string </VRPTx:beg_auth_seq_id> [0..1]
<VRPTx:beg_label_asym_id> xsd:string </VRPTx:beg_label_asym_id> [1]
<VRPTx:beg_label_comp_id> xsd:string </VRPTx:beg_label_comp_id> [1]
<VRPTx:beg_label_seq_id> xsd:string </VRPTx:beg_label_seq_id> [1]
<VRPTx:end_auth_asym_id> xsd:string </VRPTx:end_auth_asym_id> [0..1]
<VRPTx:end_auth_comp_id> xsd:string </VRPTx:end_auth_comp_id> [0..1]
<VRPTx:end_auth_seq_id> xsd:string </VRPTx:end_auth_seq_id> [0..1]
<VRPTx:end_label_asym_id> xsd:string </VRPTx:end_label_asym_id> [1]
<VRPTx:end_label_comp_id> xsd:string </VRPTx:end_label_comp_id> [1]
<VRPTx:end_label_seq_id> xsd:string </VRPTx:end_label_seq_id> [1]
<VRPTx:pdbx_beg_PDB_ins_code> xsd:string </VRPTx:pdbx_beg_PDB_ins_code> [0..1]
<VRPTx:pdbx_end_PDB_ins_code> xsd:string </VRPTx:pdbx_end_PDB_ins_code> [0..1]
<VRPTx:symmetry> xsd:string </VRPTx:symmetry> [0..1]
End All
</VRPTx:struct_sheet_range>
</...>
Schema Component Representation
<xsd:complexType name="struct_sheet_rangeType">
<xsd:sequence>
<xsd:element name="struct_sheet_range" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="beg_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="beg_label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="beg_label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="beg_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="end_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="end_label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="end_label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="end_label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="pdbx_beg_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_end_PDB_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="symmetry" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="sheet_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_sheet_topologyType

Super-types: None
Sub-types: None
Name struct_sheet_topologyType
Abstract no
Documentation Data items in the STRUCT_SHEET_TOPOLOGY category record details about the topology of the residue ranges that form a beta-sheet. All topology links are pairwise and the specified pairs are assumed to be successive in the amino-acid sequence. These data items are useful in describing various simple and complex folds, but they become inadequate when the strands in the sheet come from more than one chain. The STRUCT_SHEET_ORDER data items can be used to describe single- and multiple-chain-containing sheets. Example 1 - simple beta-barrel. <VRPTx:struct_sheet_topologyCategory> <VRPTx:struct_sheet_topology range_id_1="strand_a" range_id_2="strand_b" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_b" range_id_2="strand_c" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_c" range_id_2="strand_d" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_d" range_id_2="strand_e" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_e" range_id_2="strand_f" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_f" range_id_2="strand_g" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_g" range_id_2="strand_h" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_h" range_id_2="strand_a" sheet_id="sheet_1"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> </VRPTx:struct_sheet_topologyCategory> Example 2 - five stranded mixed-sense sheet with one two-piece strand. <VRPTx:struct_sheet_topologyCategory> <VRPTx:struct_sheet_topology range_id_1="strand_a" range_id_2="strand_c" sheet_id="sheet_2"> <VRPTx:offset>+2</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_c" range_id_2="strand_d1" sheet_id="sheet_2"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_d1" range_id_2="strand_e" sheet_id="sheet_2"> <VRPTx:offset>+1</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_e" range_id_2="strand_d2" sheet_id="sheet_2"> <VRPTx:offset>-1</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> <VRPTx:struct_sheet_topology range_id_1="strand_d2" range_id_2="strand_b" sheet_id="sheet_2"> <VRPTx:offset>-2</VRPTx:offset> <VRPTx:sense>anti-parallel</VRPTx:sense> </VRPTx:struct_sheet_topology> </VRPTx:struct_sheet_topologyCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_sheet_topology.html.
XML Instance Representation
<...>
<VRPTx:struct_sheet_topology
range_id_1=" xsd:string [1]"
range_id_2=" xsd:string [1]"
sheet_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:offset> xsd:int </VRPTx:offset> [0..1]
<VRPTx:sense> xsd:string (value comes from list: {'parallel'|'anti-parallel'}) </VRPTx:sense> [0..1]
End All
</VRPTx:struct_sheet_topology>
</...>
Schema Component Representation
<xsd:complexType name="struct_sheet_topologyType">
<xsd:sequence>
<xsd:element name="struct_sheet_topology" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="offset" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="sense" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="parallel"/>
<xsd:enumeration value="anti-parallel"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="range_id_1" type=" xsd:string " use="required"/>
<xsd:attribute name="range_id_2" type=" xsd:string " use="required"/>
<xsd:attribute name="sheet_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_siteType

Super-types: None
Sub-types: None
Name struct_siteType
Abstract no
Documentation Data items in the STRUCT_SITE category record details about portions of the structure that contribute to structurally relevant sites (e.g. active sites, substrate-binding subsites, metal-coordination sites). Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:struct_siteCategory> <VRPTx:struct_site id="P2 site C"> <VRPTx:details> residues with a contact &lt; 3.7 \&#37;A to an atom in the P2 moiety of the inhibitor in the conformation with _struct_asym.id = C</VRPTx:details> </VRPTx:struct_site> <VRPTx:struct_site id="P2 site D"> <VRPTx:details> residues with a contact &lt; 3.7 \&#37;A to an atom in the P1 moiety of the inhibitor in the conformation with _struct_asym.id = D</VRPTx:details> </VRPTx:struct_site> </VRPTx:struct_siteCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_site.html.
XML Instance Representation
<...>
<VRPTx:struct_site
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:pdbx_auth_asym_id> xsd:string </VRPTx:pdbx_auth_asym_id> [0..1]
<VRPTx:pdbx_auth_comp_id> xsd:string </VRPTx:pdbx_auth_comp_id> [0..1]
<VRPTx:pdbx_auth_ins_code> xsd:string </VRPTx:pdbx_auth_ins_code> [0..1]
<VRPTx:pdbx_auth_seq_id> xsd:string </VRPTx:pdbx_auth_seq_id> [0..1]
<VRPTx:pdbx_evidence_code> xsd:string </VRPTx:pdbx_evidence_code> [0..1]
<VRPTx:pdbx_num_residues> xsd:int </VRPTx:pdbx_num_residues> [0..1]
End All
</VRPTx:struct_site>
</...>
Schema Component Representation
<xsd:complexType name="struct_siteType">
<xsd:sequence>
<xsd:element name="struct_site" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_evidence_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_num_residues" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_site_genType

Super-types: None
Sub-types: None
Name struct_site_genType
Abstract no
Documentation Data items in the STRUCT_SITE_GEN category record details about the generation of portions of the structure that contribute to structurally relevant sites. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:struct_site_genCategory> <VRPTx:struct_site_gen id="1" site_id="1"> <VRPTx:details xsi:nil="true" /> <VRPTx:label_asym_id>A</VRPTx:label_asym_id> <VRPTx:label_comp_id>VAL</VRPTx:label_comp_id> <VRPTx:label_seq_id>32</VRPTx:label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_site_gen> <VRPTx:struct_site_gen id="2" site_id="1"> <VRPTx:details xsi:nil="true" /> <VRPTx:label_asym_id>A</VRPTx:label_asym_id> <VRPTx:label_comp_id>ILE</VRPTx:label_comp_id> <VRPTx:label_seq_id>47</VRPTx:label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_site_gen> <VRPTx:struct_site_gen id="3" site_id="1"> <VRPTx:details xsi:nil="true" /> <VRPTx:label_asym_id>A</VRPTx:label_asym_id> <VRPTx:label_comp_id>VAL</VRPTx:label_comp_id> <VRPTx:label_seq_id>82</VRPTx:label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_site_gen> <VRPTx:struct_site_gen id="4" site_id="1"> <VRPTx:details xsi:nil="true" /> <VRPTx:label_asym_id>A</VRPTx:label_asym_id> <VRPTx:label_comp_id>ILE</VRPTx:label_comp_id> <VRPTx:label_seq_id>84</VRPTx:label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_site_gen> <VRPTx:struct_site_gen id="5" site_id="2"> <VRPTx:details xsi:nil="true" /> <VRPTx:label_asym_id>B</VRPTx:label_asym_id> <VRPTx:label_comp_id>VAL</VRPTx:label_comp_id> <VRPTx:label_seq_id>232</VRPTx:label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_site_gen> <VRPTx:struct_site_gen id="6" site_id="2"> <VRPTx:details xsi:nil="true" /> <VRPTx:label_asym_id>B</VRPTx:label_asym_id> <VRPTx:label_comp_id>ILE</VRPTx:label_comp_id> <VRPTx:label_seq_id>247</VRPTx:label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_site_gen> <VRPTx:struct_site_gen id="7" site_id="2"> <VRPTx:details xsi:nil="true" /> <VRPTx:label_asym_id>B</VRPTx:label_asym_id> <VRPTx:label_comp_id>VAL</VRPTx:label_comp_id> <VRPTx:label_seq_id>282</VRPTx:label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_site_gen> <VRPTx:struct_site_gen id="8" site_id="2"> <VRPTx:details xsi:nil="true" /> <VRPTx:label_asym_id>B</VRPTx:label_asym_id> <VRPTx:label_comp_id>ILE</VRPTx:label_comp_id> <VRPTx:label_seq_id>284</VRPTx:label_seq_id> <VRPTx:symmetry>1_555</VRPTx:symmetry> </VRPTx:struct_site_gen> </VRPTx:struct_site_genCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_site_gen.html.
XML Instance Representation
<...>
<VRPTx:struct_site_gen
id=" xsd:string [1]"
site_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:auth_asym_id> xsd:string </VRPTx:auth_asym_id> [0..1]
<VRPTx:auth_atom_id> xsd:string </VRPTx:auth_atom_id> [0..1]
<VRPTx:auth_comp_id> xsd:string </VRPTx:auth_comp_id> [0..1]
<VRPTx:auth_seq_id> xsd:string </VRPTx:auth_seq_id> [0..1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:label_alt_id> xsd:string </VRPTx:label_alt_id> [0..1]
<VRPTx:label_asym_id> xsd:string </VRPTx:label_asym_id> [1]
<VRPTx:label_atom_id> xsd:string </VRPTx:label_atom_id> [1]
<VRPTx:label_comp_id> xsd:string </VRPTx:label_comp_id> [1]
<VRPTx:label_seq_id> xsd:string </VRPTx:label_seq_id> [1]
<VRPTx:pdbx_auth_ins_code> xsd:string </VRPTx:pdbx_auth_ins_code> [0..1]
<VRPTx:pdbx_num_res> xsd:int </VRPTx:pdbx_num_res> [0..1]
<VRPTx:symmetry> xsd:string </VRPTx:symmetry> [0..1]
End All
</VRPTx:struct_site_gen>
</...>
Schema Component Representation
<xsd:complexType name="struct_site_genType">
<xsd:sequence>
<xsd:element name="struct_site_gen" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="auth_asym_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_atom_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_comp_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="auth_seq_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_alt_id" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="label_asym_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_atom_id" type=" xsd:string " minOccurs="1" maxOccurs="1" nillable="true"/>
<xsd:element name="label_comp_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
<xsd:element name="label_seq_id" type=" xsd:string " minOccurs="1" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_auth_ins_code" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="pdbx_num_res" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="symmetry" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
<xsd:attribute name="site_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: struct_site_viewType

Super-types: None
Sub-types: None
Name struct_site_viewType
Abstract no
Documentation Data items in the STRUCT_SITE_VIEW category record details about how to draw and annotate an informative view of the site. Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry (1989), 28, 310-320]. <VRPTx:struct_site_viewCategory> <VRPTx:struct_site_view id="1"> <VRPTx:details> This view highlights the site of ATAT-Netropsin interaction.</VRPTx:details> <VRPTx:rot_matrix11>0.132</VRPTx:rot_matrix11> <VRPTx:rot_matrix12>0.922</VRPTx:rot_matrix12> <VRPTx:rot_matrix13>-0.363</VRPTx:rot_matrix13> <VRPTx:rot_matrix21>0.131</VRPTx:rot_matrix21> <VRPTx:rot_matrix22>-0.380</VRPTx:rot_matrix22> <VRPTx:rot_matrix23>-0.916</VRPTx:rot_matrix23> <VRPTx:rot_matrix31>-0.982</VRPTx:rot_matrix31> <VRPTx:rot_matrix32>0.073</VRPTx:rot_matrix32> <VRPTx:rot_matrix33>-0.172</VRPTx:rot_matrix33> </VRPTx:struct_site_view> </VRPTx:struct_site_viewCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_site_view.html.
XML Instance Representation
<...>
<VRPTx:struct_site_view
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:details> xsd:string </VRPTx:details> [0..1]
<VRPTx:rot_matrix11> xsd:decimal </VRPTx:rot_matrix11> [0..1]
<VRPTx:rot_matrix12> xsd:decimal </VRPTx:rot_matrix12> [0..1]
<VRPTx:rot_matrix13> xsd:decimal </VRPTx:rot_matrix13> [0..1]
<VRPTx:rot_matrix21> xsd:decimal </VRPTx:rot_matrix21> [0..1]
<VRPTx:rot_matrix22> xsd:decimal </VRPTx:rot_matrix22> [0..1]
<VRPTx:rot_matrix23> xsd:decimal </VRPTx:rot_matrix23> [0..1]
<VRPTx:rot_matrix31> xsd:decimal </VRPTx:rot_matrix31> [0..1]
<VRPTx:rot_matrix32> xsd:decimal </VRPTx:rot_matrix32> [0..1]
<VRPTx:rot_matrix33> xsd:decimal </VRPTx:rot_matrix33> [0..1]
<VRPTx:site_id> xsd:string </VRPTx:site_id> [1]
End All
</VRPTx:struct_site_view>
</...>
Schema Component Representation
<xsd:complexType name="struct_site_viewType">
<xsd:sequence>
<xsd:element name="struct_site_view" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="details" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix11" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix12" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix13" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix21" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix22" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix23" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix31" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix32" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="rot_matrix33" type=" xsd:decimal " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="site_id" type=" xsd:string " minOccurs="1" maxOccurs="1"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: symmetryType

Super-types: None
Sub-types: None
Name symmetryType
Abstract no
Documentation Data items in the SYMMETRY category record details about the space-group symmetry. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:symmetryCategory> <VRPTx:symmetry entry_id="5HVP"> <VRPTx:Int_Tables_number>18</VRPTx:Int_Tables_number> <VRPTx:cell_setting>orthorhombic</VRPTx:cell_setting> <VRPTx:space_group_name_H-M>P 21 21 2</VRPTx:space_group_name_H-M> </VRPTx:symmetry> </VRPTx:symmetryCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/symmetry.html.
XML Instance Representation
<...>
<VRPTx:symmetry
entry_id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:Int_Tables_number> xsd:int </VRPTx:Int_Tables_number> [0..1]
<VRPTx:cell_setting> xsd:string (value comes from list: {'triclinic'|'monoclinic'|'orthorhombic'|'tetragonal'|'rhombohedral'|'trigonal'|'hexagonal'|'cubic'}) </VRPTx:cell_setting> [0..1]
<VRPTx:pdbx_full_space_group_name_H-M> xsd:string </VRPTx:pdbx_full_space_group_name_H-M> [0..1]
<VRPTx:space_group_name_H-M> xsd:string </VRPTx:space_group_name_H-M> [0..1]
<VRPTx:space_group_name_Hall> xsd:string </VRPTx:space_group_name_Hall> [0..1]
End All
</VRPTx:symmetry>
</...>
Schema Component Representation
<xsd:complexType name="symmetryType">
<xsd:sequence>
<xsd:element name="symmetry" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="Int_Tables_number" type=" xsd:int " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="cell_setting" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:simpleType>
<xsd:restriction base=" xsd:string ">
<xsd:enumeration value="triclinic"/>
<xsd:enumeration value="monoclinic"/>
<xsd:enumeration value="orthorhombic"/>
<xsd:enumeration value="tetragonal"/>
<xsd:enumeration value="rhombohedral"/>
<xsd:enumeration value="trigonal"/>
<xsd:enumeration value="hexagonal"/>
<xsd:enumeration value="cubic"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_full_space_group_name_H-M" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="space_group_name_H-M" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
<xsd:element name="space_group_name_Hall" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="entry_id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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Complex Type: symmetry_equivType

Super-types: None
Sub-types: None
Name symmetry_equivType
Abstract no
Documentation Data items in the SYMMETRY_EQUIV category list the symmetry-equivalent positions for the space group. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <VRPTx:symmetry_equivCategory> <VRPTx:symmetry_equiv id="1"> <VRPTx:pos_as_xyz>+x,+y,+z</VRPTx:pos_as_xyz> </VRPTx:symmetry_equiv> <VRPTx:symmetry_equiv id="2"> <VRPTx:pos_as_xyz>-x,-y,z</VRPTx:pos_as_xyz> </VRPTx:symmetry_equiv> <VRPTx:symmetry_equiv id="3"> <VRPTx:pos_as_xyz>1/2+x,1/2-y,-z</VRPTx:pos_as_xyz> </VRPTx:symmetry_equiv> <VRPTx:symmetry_equiv id="4"> <VRPTx:pos_as_xyz>1/2-x,1/2+y,-z</VRPTx:pos_as_xyz> </VRPTx:symmetry_equiv> </VRPTx:symmetry_equivCategory>
More information at: http://pdbml.pdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/symmetry_equiv.html.
XML Instance Representation
<...>
<VRPTx:symmetry_equiv
id=" xsd:string [1]"> [0..*]
Start All [1]
<VRPTx:pos_as_xyz> xsd:string </VRPTx:pos_as_xyz> [0..1]
End All
</VRPTx:symmetry_equiv>
</...>
Schema Component Representation
<xsd:complexType name="symmetry_equivType">
<xsd:sequence>
<xsd:element name="symmetry_equiv" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="pos_as_xyz" type=" xsd:string " minOccurs="0" maxOccurs="1" nillable="true"/>
</xsd:all>
<xsd:attribute name="id" type=" xsd:string " use="required"/>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType>
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